5-(o-acetoxyphenyl)-3-phenyl-1,2,4-oxadiazole | 134817-10-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-(o-acetoxyphenyl)-3-phenyl-1,2,4-oxadiazole
• 英文别名: 5-(2-acetoxyphenyl)-3-phenyl-1,2,4-oxadiazole；5-(2-Acetyloxyphenyl)-3-phenyl-1,2,4-oxadiazole；[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate
• CAS: 134817-10-0
• 化学式: C₁₆H₁₂N₂O₃
• 分子量: 280.283
• InChiKey: LASKXOBQMPBSAV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  65.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  水杨酰氯 在 盐酸 、 ammonium hydroxide 、 sodium hydroxide 作用下， 以 四氢呋喃 、 乙醇 、 水 为溶剂， 反应 22.66h， 生成 5-(o-acetoxyphenyl)-3-phenyl-1,2,4-oxadiazole
  参考文献：
  名称：

  双功能分子的激发态酸度。2. 5-（2-羟苯基）-3-苯基-1,2,4-恶二唑的皮秒发射

  摘要：

  5-(2-Hydroxyphenyl)-3-phenyl-1,2,4-oxadiazole has been synthesized in high yields and the kinetics of its intramolecular proton-transfer process has been investigated by using steady-state and time-dependent picosecond laser spectroscopy. On the basis of these experimental determinations and the results of quantum-mechanical calculations, the structures of the two fluorescing species observed have been assigned to two different conformations of the same molecular structure, both being present in the ground state. Rapid proton transfer in the excited state is suggested as the predominant quenching process of one of these conformations.

  DOI：

  10.1021/j100170a031

文献信息

• Synthesis and study of the structure of o-hydroxyaryl-1,2,4-oxadiazoles
  作者：Yu. I. Ryabukhin、A. Yu. Eliseeva、K. F. Suzdalev、S. B. Bulgarevich、D. Ya. Movshovich、A. P. Knyazev、P. B. Terent'ev、T. A. Yusman

  DOI：10.1007/bf00767011

  日期：1992.4