methyl (2-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepin-1-yl)acetate | 1094698-23-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: methyl (2-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepin-1-yl)acetate
• 英文别名: methyl 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate
• CAS: 1094698-23-3
• 化学式: C₁₃H₁₅NO₃
• mdl: MFCD11213871
• 分子量: 233.267
• InChiKey: PQOAUINQOWRDIJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.384
• 拓扑面积：
  46.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  methyl (2-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepin-1-yl)acetate 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 2-(2-氧代-2,3,4,5-四氢-1H-1-苯并氮杂卓-1-基)乙酸
  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
• 作为产物：
  描述：

  四酮-1-肟 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 methyl (2-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepin-1-yl)acetate
  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