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

• ChemBase编号: 352987
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N(Cc1cc(OCC)ccc1)CC
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)c1[nH]cc(c(=O)c1)OC)CC
• InChI: InChI=1S/C18H22N2O4/c1-4-20(12-13-7-6-8-14(9-13)24-5-2)18(22)15-10-16(21)17(23-3)11-19-15/h6-11H,4-5,12H2,1-3H3,(H,19,21)
• InChIKey: FSOSLFSGMASOSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.23

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.240701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.688133
• LogD (pH = 7.4): 1.6822847
• Log P: 1.6882085
• 摩尔折射率: 93.8289 cm^3
• 极化性: 35.008877 Å^3
• 极化表面积: 67.87 Å^2