2-(2,6-dimethoxy-4-methylphenyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 781679
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c2c(C(=O)N(C)C)cccn2)c(cc(cc1OC)C)OC
• Canonical SMILES: COc1cc(C)cc(c1c1ncccc1C(=O)N(C)C)OC
• InChI: InChI=1S/C17H20N2O3/c1-11-9-13(21-4)15(14(10-11)22-5)16-12(7-6-8-18-16)17(20)19(2)3/h6-10H,1-5H3
• InChIKey: RMMAKXMCKYQMHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2845953
• LogD (pH = 7.4): 2.2847188
• Log P: 2.2847204
• 摩尔折射率: 85.5047 cm^3
• 极化性: 33.704845 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.85
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4