3-[(5-chloro-2-oxo-1,2-dihydropyridin-3-yl)formamido]-N-(2-fluorophenyl)propanamide

• ChemBase编号: 496894
• 分子式: C15H13ClFN3O3
• 平均质量: 337.7334232
• 单一同位素质量: 337.06294719
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCCC(=O)Nc1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCNC(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C15H13ClFN3O3/c16-9-7-10(15(23)19-8-9)14(22)18-6-5-13(21)20-12-4-2-1-3-11(12)17/h1-4,7-8H,5-6H2,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: XQMFYBBNZWEIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-chloro-2-oxo-1,2-dihydropyridin-3-yl)formamido]-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-[(5-chloro-2-oxo-1H-pyridin-3-yl)formamido]-N-(2-fluorophenyl)propanamide
• 别名: 5-chloro-N-{3-[(2-fluorophenyl)amino]-3-oxopropyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.2373495
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8213642
• LogD (pH = 7.4): 0.81588304
• Log P: 0.82143474
• 摩尔折射率: 84.8324 cm^3
• 极化性: 30.96844 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: -0.58
• LOG S: -2.48
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5