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

• ChemBase编号: 312225
• 分子式: C14H12N4O
• 平均质量: 252.27128
• 单一同位素质量: 252.10111102
• SMILES: c1(oc(nn1)c1ccncc1)c1c(ccc(c1)C)N
• Canonical SMILES: Cc1ccc(c(c1)c1nnc(o1)c1ccncc1)N
• InChI: InChI=1S/C14H12N4O/c1-9-2-3-12(15)11(8-9)14-18-17-13(19-14)10-4-6-16-7-5-10/h2-8H,15H2,1H3
• InChIKey: WJWIYDXADATTEL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 915916-58-4
• MDL号: MFCD08070578

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4702331
• LogD (pH = 7.4): 1.4710388
• Log P: 1.4710491
• 摩尔折射率: 94.7715 cm^3
• 极化性: 28.005253 Å^3
• 极化表面积: 77.83 Å^2