N-[2-(2-fluorophenyl)ethyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 529456
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)NCCc1ccccc1F
• InChI: InChI=1S/C18H21FN2O2/c1-12(2)16-9-8-14(18(23)21(16)3)17(22)20-11-10-13-6-4-5-7-15(13)19/h4-9,12H,10-11H2,1-3H3,(H,20,22)
• InChIKey: IGNNCGHUUSVOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-6-isopropyl-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.730226
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4899185
• LogD (pH = 7.4): 2.4899187
• Log P: 2.4899187
• 摩尔折射率: 90.1339 cm^3
• 极化性: 33.294044 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.36
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5