N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 855904
• 分子式: C16H17FN2O3
• 平均质量: 304.3161832
• 单一同位素质量: 304.12232063
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC(c1ccc(cc1)F)CO
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C16H17FN2O3/c1-9-7-13(15(21)18-10(9)2)16(22)19-14(8-20)11-3-5-12(17)6-4-11/h3-7,14,20H,8H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: BTKGPZBCJFTEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.978937
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7031111
• LogD (pH = 7.4): 0.7030111
• Log P: 0.70311254
• 摩尔折射率: 81.7311 cm^3
• 极化性: 30.274284 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.03
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4