N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 862564
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(C(=O)NC(c2cc(c(cc2)OCC)F)C)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1cc(CC)[nH]c(=O)c1)C
• InChI: InChI=1S/C18H21FN2O3/c1-4-14-8-13(10-17(22)21-14)18(23)20-11(3)12-6-7-16(24-5-2)15(19)9-12/h6-11H,4-5H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: NXMNPCBTCHJXPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.937918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0761292
• LogD (pH = 7.4): 2.0760195
• Log P: 2.076131
• 摩尔折射率: 91.5661 cm^3
• 极化性: 33.99274 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.39
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 6