2-(2,3,4,5-tetrahydro-2,4-dioxobenzo[b][1,4]thiazepin-3-yl)-2-(2-hydroxyphenyl)-N-(2,6-dimethylphenyl)acetamide | 1526921-36-7

• 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: 2-(2,3,4,5-tetrahydro-2,4-dioxobenzo[b][1,4]thiazepin-3-yl)-2-(2-hydroxyphenyl)-N-(2,6-dimethylphenyl)acetamide
• 英文别名: N-(2,6-dimethylphenyl)-2-(2,4-dioxo-5H-1,5-benzothiazepin-3-yl)-2-(2-hydroxyphenyl)acetamide
• CAS: 1526921-36-7
• 化学式: C₂₅H₂₂N₂O₄S
• 分子量: 446.527
• InChiKey: WGGWGXUYINNOEJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  32
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  121
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  香豆素-3-羧酸 、 2,6-二甲基苯基异腈 、 2-氨基苯硫醇 以 乙醇 为溶剂， 反应 24.0h， 以90%的产率得到2-(2,3,4,5-tetrahydro-2,4-dioxobenzo[b][1,4]thiazepin-3-yl)-2-(2-hydroxyphenyl)-N-(2,6-dimethylphenyl)acetamide
  参考文献：
  名称：

  Atom-economical isocyanide-based multicomponent synthesis of 2,5-dioxopyrrolidines, spirobenzothiazinechromans and 1,5-benzothiazepines

  摘要：

  An efficient synthesis of new pharmaceutically relevant dioxopyrrolidines, spirobenzo thiazine-2,3'chromans, and benzothiazepines via isocyanide-based multicomponent condensation reactions at room temperature is reported. This synthesis serves as a nice addition to group-assistant-purification (GAP) chemistry in which purification via chromatography and recrystallization can be avoided, and the pure products are obtained simply by washing the crude products with 95% ethanol. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.12.011