2-苯基-5-[2-(5-苯基-1,3-恶唑-2-基)苯基]-1,3,4-恶二唑 | 159977-33-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-苯基-5-[2-(5-苯基-1,3-恶唑-2-基)苯基]-1,3,4-恶二唑
• 英文名称: 1-(5-phenyl-oxazolyl-2)-2-(5-phenyl-1,3,4-oxadiazolyl-2)-benzene
• 英文别名: 2-Phenyl-5-[2-(5-phenyl-1,3-oxazol-2-yl)phenyl]-1,3,4-oxadiazole
• CAS: 159977-33-0
• 化学式: C₂₃H₁₅N₃O₂
• 分子量: 365.391
• InChiKey: HQXOKJOAKPKCDV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  65
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-(5-苯基-1,3,4-恶二唑-2-基)苯甲酸 在 氯化亚砜 作用下， 以 硫酸 为溶剂， 生成 2-苯基-5-[2-(5-苯基-1,3-恶唑-2-基)苯基]-1,3,4-恶二唑
  参考文献：
  名称：

  Molecular structure of unsubstituted oxadiazolic analog of ortho -POPOP and peculiarities of conformational structure of this class of sterically hindered organic compounds

  摘要：

  X-ray molecular structure of unsubstituted oxadiazolic ortho-analog of 1,4-bis-(5-phenyl-oxazolyl-2)-benzene (POPOP), synthesized via the 2,5-diphenyl-1,3,4-oxadiazole ortho-carbonic acid was revealed. Its conformation was found to be the same as for the compound obtained earlier from the 2,5-diphenyl-oxazole ortho-carbonic acid. Quantum-chemical modeling was conducted to understand the peculiarities of conformational structure of the investigated class of sterically hindered compounds. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(01)00889-4

文献信息

• Doroshenko, A. O.; Patsenker, L. D.; Baumer, B. N., Russian Journal of General Chemistry, 1994, vol. 64, # 4.2, p. 588 - 593
  作者：Doroshenko, A. O.、Patsenker, L. D.、Baumer, B. N.、Chepeleva, L. V.、Vankevich, A. V.、et al.

  DOI：——

  日期：——
• Molecular structure of unsubstituted oxadiazolic analog of ortho -POPOP and peculiarities of conformational structure of this class of sterically hindered organic compounds
  作者：A.O. Doroshenko、V.N. Baumer、A.A. Verezubova、L.M. Ptyagina

  DOI：10.1016/s0022-2860(01)00889-4

  日期：2002.5

  X-ray molecular structure of unsubstituted oxadiazolic ortho-analog of 1,4-bis-(5-phenyl-oxazolyl-2)-benzene (POPOP), synthesized via the 2,5-diphenyl-1,3,4-oxadiazole ortho-carbonic acid was revealed. Its conformation was found to be the same as for the compound obtained earlier from the 2,5-diphenyl-oxazole ortho-carbonic acid. Quantum-chemical modeling was conducted to understand the peculiarities of conformational structure of the investigated class of sterically hindered compounds. (C) 2002 Elsevier Science B.V. All rights reserved.