5-chloro-N-[(2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 355291
• 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)Cl)C)C(=O)N(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)Cc1ccccc1OC
• InChI: InChI=1S/C19H23ClN2O3/c1-5-10-22(11-14-8-6-7-9-15(14)25-4)19(24)16-12(2)17(20)13(3)21-18(16)23/h6-9H,5,10-11H2,1-4H3,(H,21,23)
• InChIKey: ZNTCQUUFIBCTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[(2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxo-N-propyl-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-(2-methoxybenzyl)-4,6-dimethyl-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.671919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.644651
• LogD (pH = 7.4): 2.642626
• Log P: 2.6446772
• 摩尔折射率: 100.9009 cm^3
• 极化性: 37.99338 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: 3.34
• LOG S: -4.7
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6