1-methyl-2-oxo-6-(propan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 469217
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2ccc(n(c2=O)C)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C20H26N2O5/c1-12(2)15-8-7-14(20(24)22(15)3)19(23)21-11-13-9-16(25-4)18(27-6)17(10-13)26-5/h7-10,12H,11H2,1-6H3,(H,21,23)
• InChIKey: SHLVKHFYLGZBRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-6-(propan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-1-methyl-2-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]pyridine-3-carboxamide
• 别名: 6-isopropyl-1-methyl-2-oxo-N-(3,4,5-trimethoxybenzyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.806985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5855416
• LogD (pH = 7.4): 1.5855417
• Log P: 1.5855417
• 摩尔折射率: 104.5521 cm^3
• 极化性: 39.36605 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.17
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7