N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 849985
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N(Cc1c(Cl)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(=O)[nH]c(c(c1C)C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C19H23ClN2O3/c1-12-13(2)17(18(23)21-14(12)3)19(24)22(9-10-25-4)11-15-7-5-6-8-16(15)20/h5-8H,9-11H2,1-4H3,(H,21,23)
• InChIKey: LZEFEHCVCYIXNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-chlorobenzyl)-N-(2-methoxyethyl)-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.284996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.214851
• LogD (pH = 7.4): 2.2148018
• Log P: 2.214852
• 摩尔折射率: 100.5792 cm^3
• 极化性: 38.044575 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: 2.49
• LOG S: -3.97
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6