2-(9-chloro-2-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepin-1-yl)-N-[(1S)-1-phenylethyl]acetamide | 1310699-86-5

• 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: 2-(9-chloro-2-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepin-1-yl)-N-[(1S)-1-phenylethyl]acetamide
• 英文别名: 2-(9-chloro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-[(1S)-1-phenylethyl]acetamide
• CAS: 1310699-86-5
• 化学式: C₂₀H₂₁ClN₂O₂
• 分子量: 356.852
• InChiKey: CTQSHNOTTOLSND-AWEZNQCLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  49.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  8-氯-Alpha-四氢萘酮 在 盐酸羟胺 、 sodium acetate 、 sodium hydride 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.5h， 生成 2-(9-chloro-2-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepin-1-yl)-N-[(1S)-1-phenylethyl]acetamide
  参考文献：
  名称：

  Isolation and Characterization of Atropisomers of Seven-Membered-Ring Benzolactams

  摘要：

  The atropisomeric properties of seven-membered-ring benzolactams (7a-c and 8a) [1,5-benzodiazepin-2-one (a), 1,5-benzothiazepin-4-one (b), and 1-benzazepin-2-one (c)] were examined. The atropisomers were isolated as the diastereomers with an (S)-phenethylamide moiety, which were characterized by X-ray crystallography, and the barriers to their interconversion were clarified.

  DOI：

  10.1021/jo2008725

文献信息

• Isolation and Characterization of Atropisomers of Seven-Membered-Ring Benzolactams
  作者：Hidetsugu Tabata、Naoya Wada、Yuko Takada、Tetsuta Oshitari、Hideyo Takahashi、Hideaki Natsugari

  DOI：10.1021/jo2008725

  日期：2011.6.17

  The atropisomeric properties of seven-membered-ring benzolactams (7a-c and 8a) [1,5-benzodiazepin-2-one (a), 1,5-benzothiazepin-4-one (b), and 1-benzazepin-2-one (c)] were examined. The atropisomers were isolated as the diastereomers with an (S)-phenethylamide moiety, which were characterized by X-ray crystallography, and the barriers to their interconversion were clarified.