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

• ChemBase编号: 438531
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N(Cc1c(F)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc(C(=O)C)c([nH]c1=O)C)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2O3/c1-4-5-10-23(12-15-8-6-7-9-18(15)21)20(26)17-11-16(14(3)24)13(2)22-19(17)25/h6-9,11H,4-5,10,12H2,1-3H3,(H,22,25)
• InChIKey: FRRJEPWQMCAOOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4023325
• LogD (pH = 7.4): 2.4017155
• Log P: 2.4023407
• 摩尔折射率: 99.8072 cm^3
• 极化性: 37.064995 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.87
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 7