4-[3-(tert-butylphenyl)[1,2,4]oxadiazol-5-yl]butyric acid | 937665-05-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-[3-(tert-butylphenyl)[1,2,4]oxadiazol-5-yl]butyric acid
• 英文别名: 4-[3-(4-Tert-butylphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• CAS: 937665-05-9
• 化学式: C₁₆H₂₀N₂O₃
• 分子量: 288.346
• InChiKey: XYHCEIFVNWEOCN-UHFFFAOYSA-N

物化性质

• 沸点：
  465.3±55.0 °C(Predicted)
• 密度：
  1.148±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  76.2
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-[3-(tert-butylphenyl)[1,2,4]oxadiazol-5-yl]butyric acid 在 氯化亚砜 作用下， 以 苯 为溶剂， 反应 1.0h， 生成 4-[3-(tert-butylphenyl)-[1,2,4]oxadiazol-5-yl]butyric acid chloride
  参考文献：
  名称：

  Oxadiazole-carbonylaminothioureas as SIRT1 and SIRT2 Inhibitors

  摘要：

  A new inhibitor for human sirtuin type proteins I and 2 (SIRTI and SIRT2) was discovered through virtual database screening in search of new scaffolds. A series of compounds was synthesized based on the hit compound (3-[[3-(4-tert-butylphenyl) 1,2,4-oxadiazole5 -carbonyl I amino] -I - [3-(tri fluoromethy I)phenyl] thiourea). The most potent compound in the series was nearly as potent as the reference compound (6-chloro-2,3,4,9-tetrahydro-IH-carbazole-l-carboxamide).

  DOI：

  10.1021/jm800639h
• 作为产物：
  描述：

  4-叔丁基苯苄胺肟 、 戊二酸 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.17h， 以0.97 g的产率得到4-[3-(tert-butylphenyl)[1,2,4]oxadiazol-5-yl]butyric acid
  参考文献：
  名称：

  Oxadiazole-carbonylaminothioureas as SIRT1 and SIRT2 Inhibitors

  摘要：

  A new inhibitor for human sirtuin type proteins I and 2 (SIRTI and SIRT2) was discovered through virtual database screening in search of new scaffolds. A series of compounds was synthesized based on the hit compound (3-[[3-(4-tert-butylphenyl) 1,2,4-oxadiazole5 -carbonyl I amino] -I - [3-(tri fluoromethy I)phenyl] thiourea). The most potent compound in the series was nearly as potent as the reference compound (6-chloro-2,3,4,9-tetrahydro-IH-carbazole-l-carboxamide).

  DOI：

  10.1021/jm800639h