N-[1-(3,4-dimethoxyphenyl)propyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 450347
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NC(c1cc(c(cc1)OC)OC)CC
• Canonical SMILES: CCC(c1ccc(c(c1)OC)OC)NC(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C20H26N2O4/c1-7-16(14-8-9-17(25-5)18(11-14)26-6)21-19(23)15-10-12(2)13(3)22(4)20(15)24/h8-11,16H,7H2,1-6H3,(H,21,23)
• InChIKey: DLMAMWBVICIVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethoxyphenyl)propyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(3,4-dimethoxyphenyl)propyl]-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[1-(3,4-dimethoxyphenyl)propyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.789731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.038176
• LogD (pH = 7.4): 2.0381763
• Log P: 2.0381765
• 摩尔折射率: 102.3181 cm^3
• 极化性: 38.670326 Å^3
• 极化表面积: 67.87 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: 2.34
• LOG S: -3.81
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6