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

• ChemBase编号: 461129
• 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(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1c1nc(C)c(cc1C(=O)N)C)C
• InChI: InChI=1S/C16H18N2O2/c1-9-5-6-14(20-4)12(7-9)15-13(16(17)19)8-10(2)11(3)18-15/h5-8H,1-4H3,(H2,17,19)
• InChIKey: LVJFSYJRTGRCAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.435872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6321456
• LogD (pH = 7.4): 2.6397336
• Log P: 2.639831
• 摩尔折射率: 78.8808 cm^3
• 极化性: 31.038702 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: 2.54
• LOG S: -3.34
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3