N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide | 876066-28-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
• CAS: 876066-28-3
• 化学式: C₁₉H₂₁ClN₂O₂S
• 分子量: 376.907
• InChiKey: GFNWWWUJZGWHRQ-UHFFFAOYSA-N

物化性质

• 沸点：
  581.1±60.0 °C(Predicted)
• 密度：
  1.350±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  87.8
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-(4-氯苯基)乙基 异硫代氰酸酯 、 2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 以60%的产率得到N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
  参考文献：
  名称：

  SAR studies of capsazepinoid bronchodilators. Part 1: The importance of the catechol moiety and aspects of the B-ring structure

  摘要：

  Capsazepine as well as its derivatives and analogues are general inhibitors of constriction of human small airways. From a systematic variation of the capsazepine structure, divided into four regions, SARs were established. This part concerns the catechol moiety of the A-ring as well as the 2,3,4,5-tetrahydro-1H-2-azepine moiety (the B-ring) of capsazepine. It is revealed that a conformational constrain (as a fused ring) is important and that compounds with a six-membered B-ring (as a 1,2,3,4-tetrahydroisoquinoline) in general are more potent than the corresponding isoindoline, 2,3,4,5 -tetrahydro-1H-2-benzazepi ne and 2,3,4,5-tetrahydro-1H-3-benzazepine derivatives. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.11.055

文献信息

• [EN] BRONCHORELAXING COMPOUNDS<br/>[FR] COMPOSES BRONCHO-RELACHANTS
  申请人：RESPIRATORIUS AB

  公开号：WO2005070887A1

  公开（公告）日：2005-08-04

  A compound of the general formula (I) including its pharmaceutically acceptable acid addition salts formula (I) wherein A is CHR9, wherein R9 is H, C1-C6 alkyl;n is 1-3; B is CHR10, wherein R10 is H, C1-C6 alkyl; m is 1 or 2; D is O or S; E is CR11R12 or NR13, wherein R11 and R12 are, independent of each other, H or C1-C6 alkyl, R13 is H or C1-C6 alkyl; F is C1-C18 alkyl or R4-R7 cycloalkyl, which may be mono- or di-unsaturated and/or substituted, is useful in treating and preventing pulmonary disease characterized by bronchoconstriction; also disclosed is a pharmaceutical composition comprising the compound of formula (I), a pharmaceutical carrier and, optionally, an anti-asthmatic, a method for its manufacture, and a method for treating or preventing such disease.

  通式（I）的化合物及其药学上可接受的酸加合盐，其中A为CHR9，其中R9为H，C1-C6烷基；n为1-3；B为CHR10，其中R10为H，C1-C6烷基；m为1或2；D为O或S；E为CR11R12或NR13，其中R11和R12独立地为H或C1-C6烷基，R13为H或C1-C6烷基；F为C1-C18烷基或R4-R7环烷基，可以是单烯或双烯和/或取代的，用于治疗和预防以支气管收缩为特征的肺部疾病；还公开了包含通式（I）的药物组合物、药物载体和可选的抗哮喘药、其制造方法以及治疗或预防该疾病的方法。
• Bronchorelaxing compounds
  申请人：Skogvall Staffan

  公开号：US20060040919A1

  公开（公告）日：2006-02-23

  A compound of the general formula (I) including its pharmaceutically acceptable acid addition salts wherein A is CHR 9 , wherein R 9 is H, C 1 -C 6 alkyl; n is 1-3; B is CHR 10 , wherein R 10 is H, C 1 -C 6 alkyl; m is 1 or 2; D is O or S; E is CR 11 R 12 or NR 13 , wherein R 11 and R 12 are, independent of each other, H or C 1 -C 6 alkyl, R 13 is H or C 1 -C 6 alkyl; F is C 1 -C 18 alkyl or R 4 -R 7 cycloalkyl, which may be mono- or di-unsaturated and/or substituted, is useful in treating and preventing pulmonary disease characterized by bronchoconstriction; also disclosed is a pharmaceutical composition comprising the compound of formula (I), a pharmaceutical carrier and, optionally, an anti-asthmatic, a method for its manufacture, and a method for treating or preventing such disease.

  化合物的一般式(I)及其药学上可接受的酸盐包括其中，其中A为CHR9，其中R9为H，C1-C6烷基；n为1-3；B为CHR10，其中R10为H，C1-C6烷基；m为1或2；D为O或S；E为CR11R12或NR13，其中R11和R12独立地为H或C1-C6烷基，R13为H或C1-C6烷基；F为C1-C18烷基或R4-R7环烷基，可以是单烯或双烯和/或取代的，用于治疗和预防以支气管收缩为特征的肺部疾病；还公开了包括式(I)化合物的药物组合物、药物载体和可选的抗哮喘药、其制造方法以及治疗或预防该疾病的方法。
• BRONCHORELAXING COMPOUNDS
  申请人：RESPIRATORIUS AB

  公开号：EP1708999A1

  公开（公告）日：2006-10-11
• AGONIST/ANTAGONIST COMPOSITIONS AND METHODS OF USE
  申请人：Blumberg Peter M.

  公开号：US20130203736A1

  公开（公告）日：2013-08-08

  The present invention relates to novel compositions comprising an agonist and an antagonist, in certain ratios which allow for the onset of agonist action followed quickly by alleviation by antagonist action, and methods of use in personal defense and law enforcement.
• US9277748B2
  申请人：——

  公开号：US9277748B2

  公开（公告）日：2016-03-08