6-chloro-2-(2-chloroethyl)-3,4-dihydro-4-methylpyrido<3,4-f>-1,4-oxazepin-5(2H)-one | 117449-96-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 6-chloro-2-(2-chloroethyl)-3,4-dihydro-4-methylpyrido<3,4-f>-1,4-oxazepin-5(2H)-one
• 英文别名: 6-chloro-2-(2-chloroethyl)-2,3-dihydro-4-methylpyrido[4,3-f]-1,4-oxazepin-5(4H)-one；6-chloro-2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
• CAS: 117449-96-4
• 化学式: C₁₁H₁₂Cl₂N₂O₂
• 分子量: 275.134
• InChiKey: BTQQLYFLQGFYBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  6-chloro-2-(2-chloroethyl)-3,4-dihydro-4-methylpyrido<3,4-f>-1,4-oxazepin-5(2H)-one 生成 (E)-but-2-enedioic acid;6-(dimethylamino)-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
  参考文献：
  名称：

  摘要：

  DOI：
• 作为产物：
  描述：

  3-羟基-1-甲基四氢吡咯 在 盐酸 、 四氯化碳 、 sodium hydride 、 三乙胺 、 三苯基膦 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 生成 6-chloro-2-(2-chloroethyl)-3,4-dihydro-4-methylpyrido<3,4-f>-1,4-oxazepin-5(2H)-one
  参考文献：
  名称：

  Benzo- and pyrido-1,4-oxazepin-5-ones and -thiones: synthesis and structure-activity relationships of a new series of H1-antihistamines

  摘要：

  A series of novel benzo- and pyrido-1,4-oxazepinones and -thiones which represents a new structural class of compounds possessing H1 antihistaminic activity was synthesized, and the SARs were evaluated. The antihistaminic activity was determined by blockade of histamine-induced lethality in guinea pigs. The sedative potential was determined by comparison of the EEG profiles of the compounds with those of known sedating and nonsedating antihistamines. Several of the compounds were shown to possess potent H1 antihistaminic activity and to be free of the cortical slowing with synchronized waves and spindling activity found in the EEG of sedative antihistamines. One compound, 2-[2-(dimethylamino)ethyl]-3,4-dihydro-4-methylpyrido[3,2-f]-1,4- oxazepine-5(2H)-thione (rocastine) is currently undergoing clinical evaluation as a nonsedating H1 antihistamine.

  DOI：

  10.1021/jm00129a026

文献信息

• Fused aromatic oxazepinones, thiazepinones, diazepinones and sulfur
  申请人：A. H. Robins Company, Inc.

  公开号：US04705853A1

  公开（公告）日：1987-11-10

  Aromatic azepinones and thiones having the formula ##STR1## wherein; A is benzene, naphthalene, quinoline or pyridine; B is oxygen or sulfur; E is oxygen, sulfur or ##STR2## n is 1, 2 or 3; Z is an amino or a heterocyclic nitrogen-containing radical; R is hydrogen, loweralkyl, cycloalkyl or phenylloweralkyl; Y is halo, loweralkyl, loweralkoxy, diloweralkylamino, nitro, amino, loweracetylamino, trifluoromethyl, phenyl or phenyl substituted by one to three Y' radicals selected from halo, loweralkyl, loweralkoxy, diloweralkylamino, nitro, amino, loweracylamino or trifluoromethyl; and having antihistaminic utility, a process for the preparation thereof and chemical intermediates therefor are disclosed.

  本发明揭示了具有以下式子的芳香性氮杂七元酮和硫酮：##STR1## 其中；A是苯，萘，喹啉或吡啶；B是氧或硫；E是氧，硫或##STR2## n为1，2或3；Z是氨基或含氮杂环的杂环基；R是氢，低烷基，环烷基或苯基低烷基；Y是卤素，低烷基，低烷氧基，双低烷基氨基，硝基，氨基，低乙酰氨基，三氟甲基，苯基或由一到三个Y'基团替代的苯基，所述Y'基团从卤素，低烷基，低烷氧基，双低烷基氨基，硝基，氨基，低乙酰氨基或三氟甲基中选择；具有抗组胺作用，揭示了其制备过程和化学中间体。
• CALE, ALBERT D. (JR)
  作者：CALE, ALBERT D. (JR)

  DOI：——

  日期：——
• ——
  作者：CALE A. D.

  DOI：——

  日期：——
• ——
  作者：LEONARD C. A.、 FRANKO B. V.、 CALE A. D., JR.

  DOI：——

  日期：——
• US4592866A
  申请人：——

  公开号：US4592866A

  公开（公告）日：1986-06-03