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

• ChemBase编号: 842627
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCCc1ccc(F)cc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCCc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN2O2/c1-2-15-10-13(11-16(21)20-15)17(22)19-9-3-4-12-5-7-14(18)8-6-12/h5-8,10-11H,2-4,9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: PLPPNGQCPBQLJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.938012
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1936471
• LogD (pH = 7.4): 2.1935377
• Log P: 2.1936493
• 摩尔折射率: 85.2915 cm^3
• 极化性: 31.457752 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.14
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 6