N-[2-(2,3-dimethoxyphenyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 423062
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNC(=O)c2c(C)cc([nH]c2=O)C)cccc1OC
• InChI: InChI=1S/C18H22N2O4/c1-11-10-12(2)20-18(22)15(11)17(21)19-9-8-13-6-5-7-14(23-3)16(13)24-4/h5-7,10H,8-9H2,1-4H3,(H,19,21)(H,20,22)
• InChIKey: UNWCRLBXZPQKKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0349045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.164063
• LogD (pH = 7.4): 1.163975
• Log P: 1.1640642
• 摩尔折射率: 93.2336 cm^3
• 极化性: 34.996387 Å^3
• 极化表面积: 76.66 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: 2
• Log P: 1.14
• LOG S: -2.59
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 6