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

• ChemBase编号: 330660
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C17H19FN2O3/c1-4-23-15-7-5-12(9-14(15)18)11(2)19-17(22)13-6-8-16(21)20(3)10-13/h5-11H,4H2,1-3H3,(H,19,22)
• InChIKey: DMRPDAPQVBEMPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.391753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5752115
• LogD (pH = 7.4): 1.575212
• Log P: 1.575212
• 摩尔折射率: 86.1197 cm^3
• 极化性: 32.1598 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.3
• LOG S: -2.63
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5