3-(benzenesulfonyl)-N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 442049
• 分子式: C16H18N2O4S
• 平均质量: 334.39012
• 单一同位素质量: 334.09872807
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)CCS(=O)(=O)c1ccccc1
• Canonical SMILES: O=C(Nn1c(C)cc(cc1=O)C)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H18N2O4S/c1-12-10-13(2)18(16(20)11-12)17-15(19)8-9-23(21,22)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,17,19)
• InChIKey: LJZQWTQUDDBLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzenesulfonyl)-N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: 3-(benzenesulfonyl)-N-(2,4-dimethyl-6-oxopyridin-1-yl)propanamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-3-(phenylsulfonyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7768925
• LogD (pH = 7.4): 0.77381784
• Log P: 0.7769318
• 摩尔折射率: 89.1312 cm^3
• 极化性: 34.11955 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.489917

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.42
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 5