3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline

• ChemBase编号: 312162
• 分子式: C15H13N3O
• 平均质量: 251.28322
• 单一同位素质量: 251.10586205
• SMILES: n1c(noc1c1cc(N)ccc1)c1c(C)cccc1
• Canonical SMILES: Nc1cccc(c1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C15H13N3O/c1-10-5-2-3-8-13(10)14-17-15(19-18-14)11-6-4-7-12(16)9-11/h2-9H,16H2,1H3
• InChIKey: IGMJMEQGMYPTHV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 915920-56-8
• MDL号: MFCD08691836

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9172876
• LogD (pH = 7.4): 3.919386
• Log P: 3.9194129
• 摩尔折射率: 96.9284 cm^3
• 极化性: 28.919079 Å^3
• 极化表面积: 64.94 Å^2