2-(3,5-dimethoxyphenyl)-N-methylpyridine-4-carboxamide

• ChemBase编号: 441542
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: c1(c2cc(C(=O)NC)ccn2)cc(cc(c1)OC)OC
• Canonical SMILES: CNC(=O)c1ccnc(c1)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C15H16N2O3/c1-16-15(18)10-4-5-17-14(8-10)11-6-12(19-2)9-13(7-11)20-3/h4-9H,1-3H3,(H,16,18)
• InChIKey: UYFSPTIUUHNOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethoxyphenyl)-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-(3,5-dimethoxyphenyl)-N-methylpyridine-4-carboxamide
• 别名: 2-(3,5-dimethoxyphenyl)-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.345908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.547087
• LogD (pH = 7.4): 1.5476161
• Log P: 1.5476229
• 摩尔折射率: 75.5668 cm^3
• 极化性: 30.087837 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: 0.91
• LOG S: -1.96
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4