N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 534113
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1c(Cl)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(C)cc([nH]c1=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H21ClN2O3/c1-12-10-13(2)20-17(22)16(12)18(23)21(8-9-24-3)11-14-6-4-5-7-15(14)19/h4-7,10H,8-9,11H2,1-3H3,(H,20,22)
• InChIKey: AUFDQSHXMNIDKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-chlorobenzyl)-N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.033845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9714894
• LogD (pH = 7.4): 1.9714013
• Log P: 1.9714907
• 摩尔折射率: 96.2972 cm^3
• 极化性: 36.20797 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.38
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6