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

• ChemBase编号: 635025
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)c1cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H23N3O4S/c1-3-15-11-14(12-17(22)21-15)18(23)19-9-4-10-20-26(24,25)16-7-5-13(2)6-8-16/h5-8,11-12,20H,3-4,9-10H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: CPAUDYCRUWCSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[3-(4-methylbenzenesulfonamido)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-[3-(4-methylbenzenesulfonamido)propyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.292531
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.79804623
• LogD (pH = 7.4): 0.7975606
• Log P: 0.79805315
• 摩尔折射率: 102.1567 cm^3
• 极化性: 38.863255 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.1
• LOG S: -2.89
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 7