2-(4-methoxy-2-methylphenyl)-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 626227
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c1(c(cc(c(n1)C)C)C(=O)N)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)c1nc(C)c(cc1C(=O)N)C
• InChI: InChI=1S/C16H18N2O2/c1-9-8-14(16(17)19)15(18-11(9)3)13-6-5-12(20-4)7-10(13)2/h5-8H,1-4H3,(H2,17,19)
• InChIKey: NZOSUPFWOIAYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2-methylphenyl)-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(4-methoxy-2-methylphenyl)-5,6-dimethylpyridine-3-carboxamide
• 别名: 2-(4-methoxy-2-methylphenyl)-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.56238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6098082
• LogD (pH = 7.4): 2.6394396
• Log P: 2.639831
• 摩尔折射率: 78.8808 cm^3
• 极化性: 31.032907 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: 2.69
• LOG S: -3.47
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3