N-ethyl-N-[(4-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 536367
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC)c[nH]c(=O)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(=O)[nH]c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H15FN2O2/c1-2-18(10-11-3-6-13(16)7-4-11)15(20)12-5-8-14(19)17-9-12/h3-9H,2,10H2,1H3,(H,17,19)
• InChIKey: DFDBYAOKQYJXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(4-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(4-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-ethyl-N-(4-fluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587076
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3163046
• LogD (pH = 7.4): 1.3160583
• Log P: 1.3163083
• 摩尔折射率: 75.2377 cm^3
• 极化性: 27.785963 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 0.7
• LOG S: -1.8
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4