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

• ChemBase编号: 414242
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(C(=O)C)c([nH]c1=O)C)Cc1ccccc1OC
• InChI: InChI=1S/C20H24N2O4/c1-5-10-22(12-15-8-6-7-9-18(15)26-4)20(25)17-11-16(14(3)23)13(2)21-19(17)24/h6-9,11H,5,10,12H2,1-4H3,(H,21,24)
• InChIKey: LBHIWFFLKZGJJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6573907
• LogD (pH = 7.4): 1.6567737
• Log P: 1.6573988
• 摩尔折射率: 101.453 cm^3
• 极化性: 38.069305 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.21
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 7