1-{3-[2-(5-benzyloxy-2-oxo-2,3-dihydro-benzoxazol-7-yl)-2-hydroxy-ethylamino]-3-methyl-butyl}-4,4-diethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one | 861841-92-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 英文名称: 1-{3-[2-(5-benzyloxy-2-oxo-2,3-dihydro-benzoxazol-7-yl)-2-hydroxy-ethylamino]-3-methyl-butyl}-4,4-diethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
• 英文别名: 1-{3-[2-(5-benzyloxy-2-oxo-2,3-dihydro-benzooxazol-7-yl)-2-hydroxy-ethylamino]-3-methyl-butyl}-4,4-diethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one；4,4-diethyl-1-[3-[[2-hydroxy-2-(2-oxo-5-phenylmethoxy-3H-1,3-benzoxazol-7-yl)ethyl]amino]-3-methylbutyl]-3,1-benzoxazin-2-one
• CAS: 861841-92-1
• 化学式: C₃₃H₃₉N₃O₆
• 分子量: 573.689
• InChiKey: USMJHAJHZSDWEX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  42
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  109
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  1-{3-[2-(5-benzyloxy-2-oxo-2,3-dihydro-benzoxazol-7-yl)-2-hydroxy-ethylamino]-3-methyl-butyl}-4,4-diethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 反应 3.0h， 以92%的产率得到1-{3-[2-(5-hydroxy-2-oxo-2,3-dihydro-benzooxazol-7-yl)-2-hydroxy-ethylamino]-3-methyl-butyl}-4,4-diethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
  参考文献：
  名称：

  New long acting beta-2-agonists and their use as medicaments

  摘要：

  本发明涉及公式1的化合物，其中X、Ra、Rb、R1、R1′、R2、R2′、R2″、R2′″、V和n的含义如权利要求和说明书中所述，以及它们作为药物组合物的用途，特别是用于治疗炎性和阻塞性呼吸道疾病。

  公开号：

  US20050227975A1

文献信息

• [DE] NEUE LANG WIRKSAME BETA-2-AGONISTEN, UND DEREN VERWENDUNG ALS ARZNEIMITTEL<br/>[EN] NOVEL LONG-WORKING BETA-2-AGONISTS AND USE THEREOF AS MEDICAMENTS<br/>[FR] NOUVEAUX BETA-2 AGONISTES A EFFET PROLONGE ET LEUR UTILISATION COMME MEDICAMENTS
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2005070908A1

  公开（公告）日：2005-08-04

  Die vorliegende Erfindung betrifft Verbindungen der Formel (1), worin die Gruppen X, Ra, Rb, R1, R1', R2, R2', R2'', R2''', V und n die in den Ansprüchen und in der Beschreibung genannten Bedeutungen haben können, sowie deren Verwendung als Arzneimittel, insbesondere zur Behandlung von entzündlichen und obstruktiven Atemwegserkrankungen.

  本发明涉及式(1)的化合物，其中X、Ra、Rb、R1、R1'、R2、R2'、R2''、R2'''、V和n可以是权利要求和说明书中所指的含义，以及它们用作药物，尤其是用于治疗炎性和阻塞性呼吸道疾病。
• Novel combinations of medicaments for the treatment of respiratory diseases containing long-acting beta-agonists and at least one additional active ingredient
  申请人：KONETZKI Ingo

  公开号：US20070037781A1

  公开（公告）日：2007-02-15

  Disclosed are medicament combinations which contain in addition to one or more, preferably one, compound of general formula 1 wherein the groups X, R a , R b , R 1 , R 1′ , R 2 , R 2′ , R 2″ , R 2′″ , V and n may have the meanings given in the claims and in the specification, at least one other active substance 2, processes for preparing them and their use as pharmaceutical compositions.

  公开了药物组合物，除了一个或多个，最好是1个，通用公式1中的化合物之外，还包括至少一个其他活性物质2，其中X，Ra，Rb，R1，R1′，R2，R2′，R2″，R2′″，V和n的含义如权利要求和说明书中所述，以及它们的制备方法和作为药物组合物用途。
• LONG ACTING BETA-2-AGONISTS AND THEIR USE AS MEDICAMENTS
  申请人：BOUYSSOU Thierry

  公开号：US20080194550A1

  公开（公告）日：2008-08-14

  A compound of formula 1′ wherein: V is —CH 2 —, —NH—, or —O—; R a and R b are each independently hydrogen, C 1-4 -alkyl, or halogen-C 1-4 -alkyl, or R a and R b together are a C 2-5 -alkylene bridge wherein one or more hydrogen atoms are optionally replaced by halogen; R 1 and R 1′ are each independently hydrogen, C 1-6 -alkyl, C 3-6 -cycloalkyl, halogen-C 1-6 -alkyl, halogen-C 3-6 -cycloalkyl, or C 1-6 -alkylene-C 3-6 -cycloalkyl, or R 1 and R 1′ together are a C 2-5 -alkylene bridge wherein one or more hydrogen atoms are optionally replaced by halogen; R 2 , R 2′ , R 2″ , and R 2′″ are each independently hydrogen, C 1-6 -alkyl, halogen-C 1-6 -alkylene, OH, HO—C 1-6 -alkylene, —O—C 1-6 -alkyl, C 6-10 -aryl, C 6-10 -aryl-C 1-4 -alkylene, C 6-10 -aryl-C 1-6 -alkylene-O, COOH, COOC 1-6 -alkyl, O—C 1-6 -alkylene-COOH, O—C 1-6 -alkylene-COOC 1-6 -alkyl, NHSO 2 —C 1-6 -alkyl, CN, NH 2 , NH—C 1-6 -alkyl, N(C 1-6 -alkyl) 2 , NO 2 , S—C 1-6 -alkyl, SO 2 —C 1-6 -alkyl, SO—C 1-6 -alkyl, O(CO)C 1-6 -alkyl, COC 1-6 -alkyl, NHCOC 1-6 -alkyl, or halogen; and n is 0, 1, or 2, or an optical isomer thereof, or a corresponding acid addition salt thereof with a pharmacologically acceptable acid, and the use thereof as pharmaceutical compositions, particularly for the treatment of inflammatory and obstructive respiratory complaints.

  化合物的式子为1'，其中： V为—CH2—，—NH—或—O—； Ra和Rb各自独立地为氢，C1-4-烷基，卤代-C1-4-烷基，或Ra和Rb一起为C2-5-烷基桥，其中一个或多个氢原子可以被卤素取代； R1和R1'各自独立地为氢，C1-6-烷基，C3-6-环烷基，卤代-C1-6-烷基，卤代-C3-6-环烷基，或R1和R1'一起为C2-5-烷基桥，其中一个或多个氢原子可以被卤素取代； R2，R2'，R2''和R2''各自独立地为氢，C1-6-烷基，卤代-C1-6-烷基，OH，HO—C1-6-烷基，—O—C1-6-烷基，C6-10-芳基，C6-10-芳基-C1-4-烷基，C6-10-芳基-C1-6-烷基-O，COOH，COOC1-6-烷基，O—C1-6-烷基-COOH，O—C1-6-烷基-COOC1-6-烷基，NHSO2—C1-6-烷基，CN，NH2，NH—C1-6-烷基，N(C1-6-烷基)2，NO2，S—C1-6-烷基，SO2—C1-6-烷基，SO—C1-6-烷基，O(CO)C1-6-烷基，COC1-6-烷基，NHCOC1-6-烷基或卤素；n为0、1或2，或其光学异构体，或其与药理学上可接受的酸的相应酸加合盐的用途作为药物组合物，特别用于治疗炎症和阻塞性呼吸疾病。
• Long acting beta-2-agonists and their use as medicaments
  申请人：Bouyssou Thierry

  公开号：US20070066609A1

  公开（公告）日：2007-03-22

  A compound of formula 1′ wherein: V is —CH 2 —, —NH—, or —O—; R a and R b are each independently hydrogen, C 1-4 -alkyl, or halogen-C 1-4 -alkyl, or R a and R b together are a C 2-5 -alkylene bridge wherein one or more hydrogen atoms are optionally replaced by halogen; R 1 and R 1′ are each independently hydrogen, C 1-6 -alkyl, C 3-6 -cycloalkyl, halogen-C 1-6 -alkyl, halogen-C 3-6 -cycloalkyl, or C 1-6 -alkylene-C 3-6 -cycloalkyl, or R 1 and R 1′ together are a C 2-5 -alkylene bridge wherein one or more hydrogen atoms are optionally replaced by halogen; R 2 , R 2′ , R 2″ , and R ′″ are each independently hydrogen, C 1-6 -alkyl, halogen-C 1-6 -alkylene, OH, HO—C 1-6 -alkylene, —O—C 1-6 -alkyl, C 6-10 -aryl, C 6-10 -aryl-C 1-4 -alkylene, C 6-10 -aryl-C 1-6 -alkylene-O, COOH, COOC 1-6 -alkyl, O—C 1-6 -alkylene-COOH, O—C 1-6 -alkylene-COOC 1-6 -alkyl, NHSO 2 —C 1-6 -alkyl, CN, NH 2 , NH—C 1-6 -alkyl, N(C 1-6 -alkyl) 2 , NO 2 , S—C 1-6 -alkyl, SO 2 —C 1-6 -alkyl, SO—C 1-6 -alkyl, O(CO)C 1-6 -alkyl, COC 1-6 -alkyl, NHCOC 1-6 -alkyl, or halogen; and n is 0, 1, or 2, or an optical isomer thereof, or a corresponding acid addition salt thereof with a pharmacologically acceptable acid, and the use thereof as pharmaceutical compositions, particularly for the treatment of inflammatory and obstructive respiratory complaints.

  化合物的化学式为1'，其中：V是—CH2—，—NH—或—O—; Ra和Rb分别独立地为氢，C1-4-烷基或卤代-C1-4-烷基，或Ra和Rb共同构成一个C2-5-烷基桥，其中一个或多个氢原子可以被卤素取代; R1和R1'分别独立地为氢，C1-6-烷基，C3-6-环烷基，卤代-C1-6-烷基，卤代-C3-6-环烷基或C1-6-烷基-C3-6-环烷基，或R1和R1'共同构成一个C2-5-烷基桥，其中一个或多个氢原子可以被卤素取代; R2、R2'、R2"和R'"分别独立地为氢、C1-6-烷基、卤代-C1-6-烷基、OH、HO—C1-6-烷基、—O—C1-6-烷基、C6-10-芳基、C6-10-芳基-C1-4-烷基、C6-10-芳基-C1-6-烷基-O、COOH、COOC1-6-烷基、O—C1-6-烷基-COOH、O—C1-6-烷基-COOC1-6-烷基、NHSO2—C1-6-烷基、CN、NH2、NH—C1-6-烷基、N(C1-6-烷基)2、NO2、S—C1-6-烷基、SO2—C1-6-烷基、SO—C1-6-烷基、O(CO)C1-6-烷基、COC1-6-烷基、NHCOC1-6-烷基或卤素; n为0、1或2，或其光学异构体，或其与药理学上可接受的酸的相应酸加成盐的制药组合物，特别用于治疗炎症和阻塞性呼吸疾病。
• Neue langwirksame Beta-2-Agonisten, und deren Verwendung als Arzneimittel
  申请人：Boehringer Ingelheim International GmbH

  公开号：EP1911749A1

  公开（公告）日：2008-04-16

  Die vorliegende Erfindung betrifft Verbindungen der Formel 1 worin die Gruppen X, Ra, Rb, R1, R1', R2, R2', R2", R2'", V und n die in den Ansprüchen und in der Beschreibung genannten Bedeutungen haben können, sowie deren Verwendung als Arzneimittel, insbesondere zur Behandlung von entzündlichen und obstruktiven Atemwegserkrankungen.

  本发明涉及式 1 的化合物 其中基团 X、Ra、Rb、R1、R1'、R2、R2'、R2"、R2'"、V 和 n 可具有权利要求和说明中给出的含义，以及它们作为药物的用途，特别是用于治疗炎症性和阻塞性呼吸道疾病。