N-[2-(4-methoxybenzenesulfonamido)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 835494
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCNS(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C17H21N3O5S/c1-11-10-15(17(22)20-12(11)2)16(21)18-8-9-19-26(23,24)14-6-4-13(25-3)5-7-14/h4-7,10,19H,8-9H2,1-3H3,(H,18,21)(H,20,22)
• InChIKey: QFGQCIQLEBIISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxybenzenesulfonamido)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxybenzenesulfonamido)ethyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-{[(4-methoxyphenyl)sulfonyl]amino}ethyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.342593
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.0599768
• LogD (pH = 7.4): -0.060410094
• Log P: -0.059971135
• 摩尔折射率: 98.5464 cm^3
• 极化性: 37.814312 Å^3
• 极化表面积: 113.6 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: 5
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.82
• 极化表面积: 117.36 Å^2
• 可自由旋转的化学键: 6