1-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 354912
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C17H21N3O4S/c1-13-6-8-14(9-7-13)25(23,24)19-11-4-10-18-16(21)15-5-3-12-20(2)17(15)22/h3,5-9,12,19H,4,10-11H2,1-2H3,(H,18,21)
• InChIKey: FIAXPZWHRZCKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]-2-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.403883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44931832
• LogD (pH = 7.4): 0.4489422
• Log P: 0.44932336
• 摩尔折射率: 96.7854 cm^3
• 极化性: 37.02934 Å^3
• 极化表面积: 95.58 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: 0.33
• LOG S: -3.44
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 6