N-(butan-2-yl)-5-chloro-N-[(2-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 509485
• 分子式: C17H18ClFN2O2
• 平均质量: 336.7884232
• 单一同位素质量: 336.10408373
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)C(CC)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CCC(N(C(=O)c1cc(Cl)c[nH]c1=O)Cc1ccccc1F)C
• InChI: InChI=1S/C17H18ClFN2O2/c1-3-11(2)21(10-12-6-4-5-7-15(12)19)17(23)14-8-13(18)9-20-16(14)22/h4-9,11H,3,10H2,1-2H3,(H,20,22)
• InChIKey: AJEBFYDNBFNEEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.237098
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9161205
• LogD (pH = 7.4): 2.9106374
• Log P: 2.9161913
• 摩尔折射率: 88.9718 cm^3
• 极化性: 33.330513 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.11
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5