2-(2,6-dimethoxy-4-methylphenyl)-N-methylpyridine-4-carboxamide

• ChemBase编号: 772696
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(c2cc(C(=O)NC)ccn2)c(cc(cc1OC)C)OC
• Canonical SMILES: CNC(=O)c1ccnc(c1)c1c(OC)cc(cc1OC)C
• InChI: InChI=1S/C16H18N2O3/c1-10-7-13(20-3)15(14(8-10)21-4)12-9-11(5-6-18-12)16(19)17-2/h5-9H,1-4H3,(H,17,19)
• InChIKey: KGMLKUFXZHMIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxy-4-methylphenyl)-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-(2,6-dimethoxy-4-methylphenyl)-N-methylpyridine-4-carboxamide
• 别名: 2-(2,6-dimethoxy-4-methylphenyl)-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.265594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0610101
• LogD (pH = 7.4): 2.0610437
• Log P: 2.0610442
• 摩尔折射率: 80.608 cm^3
• 极化性: 31.857973 Å^3
• 极化表面积: 60.45 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: 1.17
• LOG S: -2.29
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4