N-[1-(3,4-dimethoxyphenyl)propyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 555903
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(NC(c1cc(c(cc1)OC)OC)CC)c1cc(nc(c1)C)C
• Canonical SMILES: CCC(c1ccc(c(c1)OC)OC)NC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H24N2O3/c1-6-16(14-7-8-17(23-4)18(11-14)24-5)21-19(22)15-9-12(2)20-13(3)10-15/h7-11,16H,6H2,1-5H3,(H,21,22)
• InChIKey: QIZHRJGZGDCKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethoxyphenyl)propyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-[1-(3,4-dimethoxyphenyl)propyl]-2,6-dimethylpyridine-4-carboxamide
• 别名: N-[1-(3,4-dimethoxyphenyl)propyl]-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.505542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3631568
• LogD (pH = 7.4): 2.4397857
• Log P: 2.4408581
• 摩尔折射率: 93.541 cm^3
• 极化性: 35.94407 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.34
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6