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

• ChemBase编号: 604574
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2cc(CC)[nH]c(=O)c2)cc(c1OC)OC
• InChI: InChI=1S/C18H22N2O5/c1-5-13-8-12(9-16(21)20-13)18(22)19-10-11-6-14(23-2)17(25-4)15(7-11)24-3/h6-9H,5,10H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: ASRSPAWVFWOELB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.938005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84470177
• LogD (pH = 7.4): 0.84459215
• Log P: 0.8447037
• 摩尔折射率: 95.1087 cm^3
• 极化性: 35.695576 Å^3
• 极化表面积: 85.89 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: 2
• Log P: 0.71
• LOG S: -2.33
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 7