3-methyl-5-oxo-4-[4-(trifluoromethyl)benzyl]-N-(2,4,6-trimethylphenyl)-2,3,4,5-tetrahydro-1,4-benzothiazepine-3-carboxamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并硫氮卓类
• 英文名称: 3-methyl-5-oxo-4-[4-(trifluoromethyl)benzyl]-N-(2,4,6-trimethylphenyl)-2,3,4,5-tetrahydro-1,4-benzothiazepine-3-carboxamide
• 英文别名: 3-methyl-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-N-(2,4,6-trimethylphenyl)-2H-1,4-benzothiazepine-3-carboxamide
• 化学式: C₂₈H₂₇F₃N₂O₂S
• 分子量: 512.596
• InChiKey: CNSNIOAUQYDILO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  36
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  74.7
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  硫代水杨酸 在 potassium carbonate 作用下， 以 甲醇 为溶剂， 反应 25.0h， 生成 3-methyl-5-oxo-4-[4-(trifluoromethyl)benzyl]-N-(2,4,6-trimethylphenyl)-2,3,4,5-tetrahydro-1,4-benzothiazepine-3-carboxamide
  参考文献：
  名称：

  New synthesis of 1,4-benzothiazepin-5-ones

  摘要：

  A new convenient method for the synthesis of 1,4 -benzothiazepin-5-ones by a one-pot procedure including condensation of thiosalicylic acid with chloroacetone and the reaction of the resulting 2-(acetoxythio)benzoic acid without isolation with primary amines and isocyanides is proposed. This method can be used for the combinatorial search of compounds with biological activities in the 1,4-benzothiazepine series.

  DOI：

  10.1023/b:rucb.0000042278.14695.b3

文献信息

• New synthesis of 1,4-benzothiazepin-5-ones
  作者：M. A. Mironov、M. N. Ivantsova、M. I. Tokareva、V. S. Mokrushin

  DOI：10.1023/b:rucb.0000042278.14695.b3

  日期：2004.6

  A new convenient method for the synthesis of 1,4 -benzothiazepin-5-ones by a one-pot procedure including condensation of thiosalicylic acid with chloroacetone and the reaction of the resulting 2-(acetoxythio)benzoic acid without isolation with primary amines and isocyanides is proposed. This method can be used for the combinatorial search of compounds with biological activities in the 1,4-benzothiazepine series.