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

• ChemBase编号: 713120
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2cc(C)c(n(c2=O)C)C)cc(c1OC)OC
• InChI: InChI=1S/C19H24N2O5/c1-11-7-14(19(23)21(3)12(11)2)18(22)20-10-13-8-15(24-4)17(26-6)16(9-13)25-5/h7-9H,10H2,1-6H3,(H,20,22)
• InChIKey: KKESZNRIVNLYTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.751462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9414077
• LogD (pH = 7.4): 0.9414078
• Log P: 0.9414078
• 摩尔折射率: 99.8385 cm^3
• 极化性: 37.530323 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.82
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6