N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 337766
• 分子式: C17H19FN2O4
• 平均质量: 334.3421632
• 单一同位素质量: 334.13288532
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1[nH]cc(c(=O)c1)OC)C
• InChI: InChI=1S/C17H19FN2O4/c1-4-24-15-6-5-11(7-12(15)18)10(2)20-17(22)13-8-14(21)16(23-3)9-19-13/h5-10H,4H2,1-3H3,(H,19,21)(H,20,22)
• InChIKey: GQRIWNDMJFLAMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.277613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6669321
• LogD (pH = 7.4): 1.661557
• Log P: 1.6670014
• 摩尔折射率: 88.8188 cm^3
• 极化性: 32.89082 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.13
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 6