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

• ChemBase编号: 670459
• 分子式: C16H17FN2O2
• 平均质量: 288.3167832
• 单一同位素质量: 288.12740601
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1ccccc1F
• InChI: InChI=1S/C16H17FN2O2/c1-10-9-11(2)19-16(21)14(10)15(20)18-8-7-12-5-3-4-6-13(12)17/h3-6,9H,7-8H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: RNEBPALACVRFID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034824
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6221074
• LogD (pH = 7.4): 1.6220195
• Log P: 1.6221087
• 摩尔折射率: 80.5236 cm^3
• 极化性: 29.622032 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.61
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4