N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-{[(2-fluorophenyl)methyl](methyl)amino}acetamide

• ChemBase编号: 700051
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)CN(Cc1c(F)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C17H20FN3O2/c1-12-8-13(2)21(17(23)9-12)19-16(22)11-20(3)10-14-6-4-5-7-15(14)18/h4-9H,10-11H2,1-3H3,(H,19,22)
• InChIKey: ZWKDKXHLBMFKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-{[(2-fluorophenyl)methyl](methyl)amino}acetamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2-{[(2-fluorophenyl)methyl](methyl)amino}acetamide
• 别名: N~1~-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-N~2~-(2-fluorobenzyl)-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 9.365424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1768588
• LogD (pH = 7.4): 1.6170368
• Log P: 1.63152
• 摩尔折射率: 89.2703 cm^3
• 极化性: 32.984703 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.22
• LOG S: -3.41
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5