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

• ChemBase编号: 842616
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)CCOC)cn(c(=O)cc1)C
• Canonical SMILES: COCCN(C(=O)c1ccc(=O)n(c1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C17H19ClN2O3/c1-19-11-14(7-8-16(19)21)17(22)20(9-10-23-2)12-13-5-3-4-6-15(13)18/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: ITNRYDIZCKGBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-(2-chlorobenzyl)-N-(2-methoxyethyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5975428
• LogD (pH = 7.4): 1.5975436
• Log P: 1.5975436
• 摩尔折射率: 91.0177 cm^3
• 极化性: 34.37232 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.09
• LOG S: -2.57
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6