2-(4-methoxy-3,5-dimethylphenyl)pyridine-4-carboxamide

• ChemBase编号: 447972
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1(c2cc(C(=O)N)ccn2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C15H16N2O2/c1-9-6-12(7-10(2)14(9)19-3)13-8-11(15(16)18)4-5-17-13/h4-8H,1-3H3,(H2,16,18)
• InChIKey: JVXSLOBSPNUVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3,5-dimethylphenyl)pyridine-4-carboxamide
• IUPAC传统名: 2-(4-methoxy-3,5-dimethylphenyl)pyridine-4-carboxamide
• 别名: 2-(4-methoxy-3,5-dimethylphenyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.006087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5073428
• LogD (pH = 7.4): 2.508447
• Log P: 2.508461
• 摩尔折射率: 74.2893 cm^3
• 极化性: 29.265503 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.56
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3