4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-4-ylmethyl)aniline

• ChemBase编号: 679895
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: n1c(onc1C)c1ccc(NCc2ccncc2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(cc1)NCc1ccncc1
• InChI: InChI=1S/C15H14N4O/c1-11-18-15(20-19-11)13-2-4-14(5-3-13)17-10-12-6-8-16-9-7-12/h2-9,17H,10H2,1H3
• InChIKey: DZCZEOAMLRWBIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.82484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2947755
• LogD (pH = 7.4): 2.404029
• Log P: 2.4056659
• 摩尔折射率: 89.0496 cm^3
• 极化性: 29.143803 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.19
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4