2-{[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-phenylethanone

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-{[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-phenylethanone
• 英文别名: 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
• 化学式: C₁₆H₁₁ClN₂O₂S
• mdl: MFCD01817985
• 分子量: 330.795
• InChiKey: SSVWWFMEXAOUFD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  81.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-氯苯甲酸甲酯 在 一水合肼 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 1.0h， 生成 2-{[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-phenylethanone
  参考文献：
  名称：

  Synthesis of novel 5-aryl-2-thio-1,3,4-oxadiazoles and the study of their structure–anti-mycobacterial activities

  摘要：

  The preparation of novel 5-aryt-2-thio-1,3,4-oxadiazoles 4a 41 and the computer-aided study of their in vitro anti-tubercular activity against Myeobacterium tuberculosis H(37)Rv (ATCC 27294) are reported. The average accuracy of the electronic-topological method and neural network methods applied to the activity prediction in leave-one-out cross validation is 80%. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.05.011

文献信息

• Synthesis of novel 5-aryl-2-thio-1,3,4-oxadiazoles and the study of their structure–anti-mycobacterial activities
  作者：Fliur Macaev、Ghenadie Rusu、Serghei Pogrebnoi、Alexandru Gudima、Eugenia Stingaci、Ludmila Vlad、Nathaly Shvets、Fatma Kandemirli、Anatholy Dimoglo、Robert Reynolds

  DOI：10.1016/j.bmc.2005.05.011

  日期：2005.8

  The preparation of novel 5-aryt-2-thio-1,3,4-oxadiazoles 4a 41 and the computer-aided study of their in vitro anti-tubercular activity against Myeobacterium tuberculosis H(37)Rv (ATCC 27294) are reported. The average accuracy of the electronic-topological method and neural network methods applied to the activity prediction in leave-one-out cross validation is 80%. (c) 2005 Elsevier Ltd. All rights reserved.