2-(2-chloro-5-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

• ChemBase编号: 95368
• 分子式: C15H7ClF3N3O3
• 平均质量: 369.6825896
• 单一同位素质量: 369.01280344
• SMILES: o1c(nnc1c1ccc(cc1)C(F)(F)F)c1c(ccc(c1)[N+](=O)[O-])Cl
• Canonical SMILES: Clc1ccc(cc1c1nnc(o1)c1ccc(cc1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C15H7ClF3N3O3/c16-12-6-5-10(22(23)24)7-11(12)14-21-20-13(25-14)8-1-3-9(4-2-8)15(17,18)19/h1-7H
• InChIKey: ZGBMWTIQGVOMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-5-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
• IUPAC传统名: 2-(2-chloro-5-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
• 别名: 2-(2-chloro-5-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

登记号

• MDL号: MFCD00109656
• PubChem SID: 162082017
• PubChem CID: 2779651

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4261036
• LogD (pH = 7.4): 4.4261036
• Log P: 4.4261036
• 摩尔折射率: 105.29 cm^3
• 极化性: 31.019623 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true