N-[(2,5-difluorophenyl)methyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 666151
• 分子式: C16H16F2N2O2
• 平均质量: 306.3072464
• 单一同位素质量: 306.1179842
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1ccc([nH]c1=O)C(C)C)F
• InChI: InChI=1S/C16H16F2N2O2/c1-9(2)14-6-4-12(16(22)20-14)15(21)19-8-10-7-11(17)3-5-13(10)18/h3-7,9H,8H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: QNVCDPJICYRSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2,5-difluorobenzyl)-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.6941185
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1202807
• LogD (pH = 7.4): 2.1200879
• Log P: 2.1202834
• 摩尔折射率: 80.6986 cm^3
• 极化性: 29.353313 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.95
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4