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

• ChemBase编号: 510865
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1c(C)cc([nH]c1=O)C)Cc1ccccc1F
• InChI: InChI=1S/C17H19FN2O3/c1-11-9-12(2)19-16(22)15(11)17(23)20(7-8-21)10-13-5-3-4-6-14(13)18/h3-6,9,21H,7-8,10H2,1-2H3,(H,19,22)
• InChIKey: NOMCMOWLZBSJMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033832
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8670202
• LogD (pH = 7.4): 0.86693215
• Log P: 0.8670215
• 摩尔折射率: 86.9576 cm^3
• 极化性: 32.106136 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.26
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5