4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline

• ChemBase编号: 312213
• 分子式: C14H11N3O
• 平均质量: 237.25664
• 单一同位素质量: 237.09021199
• SMILES: n1c(noc1c1ccc(N)cc1)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C14H11N3O/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,15H2
• InChIKey: GUPGUFMJVVCPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
• IUPAC传统名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
• 别名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline

登记号

• CAS号: 54494-12-1
• MDL号: MFCD00445443

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4191883
• LogD (pH = 7.4): 3.4196007
• Log P: 3.419606
• 摩尔折射率: 91.8872 cm^3
• 极化性: 27.148142 Å^3
• 极化表面积: 64.94 Å^2