2-(4-Methoxyphenyl)-5-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-(4-Methoxyphenyl)-5-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
• 化学式: C₂₀H₂₀N₂O₅S
• 分子量: 400.455
• InChiKey: YKZKBSQCLVCCNS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  101
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  对甲氧基苯甲酰肼 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 2-(4-Methoxyphenyl)-5-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
  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.