3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide

• ChemBase编号: 708452
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CCn2c(=O)cccc2C)cc1)N
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O4S/c1-12-3-2-4-16(21)19(12)10-9-15(20)18-11-13-5-7-14(8-6-13)24(17,22)23/h2-8H,9-11H2,1H3,(H,18,20)(H2,17,22,23)
• InChIKey: KKEUKUMMGPVEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• 别名: N-[4-(aminosulfonyl)benzyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.217252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09516334
• LogD (pH = 7.4): -0.09574151
• Log P: -0.09515594
• 摩尔折射率: 93.0345 cm^3
• 极化性: 35.26621 Å^3
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.49
• 极化表面积: 111.26 Å^2
• 可自由旋转的化学键: 6