3-{3,5-dimethylfuro[3,2-g]coumarin-6-yl}-N-[(pyridin-3-yl)methyl]propanamide

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 3-{3,5-dimethylfuro[3,2-g]coumarin-6-yl}-N-[(pyridin-3-yl)methyl]propanamide
• 英文别名: 3-(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)propanamide；3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)propanamide
• 化学式: C₂₂H₂₀N₂O₄
• 分子量: 376.412
• InChiKey: CBSJZQRMHLBRLC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  81.4
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  乙酰戊二酸二乙酯 在 盐酸 、 硫酸 、 potassium carbonate 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 乙醇 为溶剂， 反应 6.33h， 生成 3-{3,5-dimethylfuro[3,2-g]coumarin-6-yl}-N-[(pyridin-3-yl)methyl]propanamide
  参考文献：
  名称：

  Novel furocoumarins as potential HIV-1 integrase inhibitors

  摘要：

  A series of seven novel, rationally designed N-substituted 3-{3,5-dimethylfuro[3,2-g] coumarin-6-yl} propanamides have been prepared as potential HIV-1 integrase (IN) inhibitors via a five-step pathway commencing with resorcinol and diethyl 2-acetylglutarate, and the HIV-1 IN inhibition potential of these compounds has been examined relative to raltegravir, a known HIV-1 IN inhibitor. (C) 2014 Published by Elsevier Inc.

  DOI：

  10.1016/j.bioorg.2014.07.008

文献信息

• Novel furocoumarins as potential HIV-1 integrase inhibitors
  作者：Temitope O. Olomola、Salerwe Mosebi、Rosalyn Klein、Telisha Traut-Johnstone、Judy Coates、Raymond Hewer、Perry T. Kaye

  DOI：10.1016/j.bioorg.2014.07.008

  日期：2014.12

  A series of seven novel, rationally designed N-substituted 3-3,5-dimethylfuro[3,2-g] coumarin-6-yl} propanamides have been prepared as potential HIV-1 integrase (IN) inhibitors via a five-step pathway commencing with resorcinol and diethyl 2-acetylglutarate, and the HIV-1 IN inhibition potential of these compounds has been examined relative to raltegravir, a known HIV-1 IN inhibitor. (C) 2014 Published by Elsevier Inc.