(1H-吲哚-3-基)(3-苯基-1,2,4-恶二唑-5-基)甲酮 | 1023731-28-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: (1H-吲哚-3-基)(3-苯基-1,2,4-恶二唑-5-基)甲酮
• 英文名称: (1H-indol-3-yl)(3-phenyl-1,2,4-oxadiazol-5-yl)methanone
• CAS: 1023731-28-3
• 化学式: C₁₇H₁₁N₃O₂
• 分子量: 289.293
• InChiKey: YQOCLEXUZFXBQE-UHFFFAOYSA-N

物化性质

• 熔点：
  258-260 °C
• 沸点：
  542.0±42.0 °C(predicted)
• 密度：
  1.348±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.45
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  71.78
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (1H-吲哚-3-基)(3-苯基-1,2,4-恶二唑-5-基)甲酮 、 N-(2-氯乙基)吗啉盐酸盐 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 8.0h， 以25.76%的产率得到[1-(2-Morpholin-4-ylethyl)indol-3-yl]-(3-phenyl-1,2,4-oxadiazol-5-yl)methanone
  参考文献：
  名称：

  Synthesis and cannabinoid activity of 1-substituted-indole-3-oxadiazole derivatives: Novel agonists for the CB1 receptor

  摘要：

  An exploratory chemical effort has been undertaken to develop a novel series of compounds as selective CB1 agonists. It is hoped that compounds of this type will have clinical utility in pain control, and cerebral ischaemia following stroke or traumatic head injury.We report here medicinal chemistry studies directed towards the investigation of a series of 1-substituted-indole-3-oxadiazoles as potential CB, agonists. Crown Copyright (c) 2007 Published by Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2007.04.007
• 作为产物：
  描述：

  苯甲酰胺肟 、 3-吲哚乙醛酸 在 3 A molecular sieve 、 sodium hydride 、 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 为溶剂， 反应 4.0h， 以44.15%的产率得到(1H-吲哚-3-基)(3-苯基-1,2,4-恶二唑-5-基)甲酮
  参考文献：
  名称：

  Synthesis and cannabinoid activity of 1-substituted-indole-3-oxadiazole derivatives: Novel agonists for the CB1 receptor

  摘要：

  An exploratory chemical effort has been undertaken to develop a novel series of compounds as selective CB1 agonists. It is hoped that compounds of this type will have clinical utility in pain control, and cerebral ischaemia following stroke or traumatic head injury.We report here medicinal chemistry studies directed towards the investigation of a series of 1-substituted-indole-3-oxadiazoles as potential CB, agonists. Crown Copyright (c) 2007 Published by Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2007.04.007