ethyl 1-[2-(methylsulfamoyl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 859877
• 分子式: C17H20N2O6S
• 平均质量: 380.4155
• 单一同位素质量: 380.10420737
• SMILES: c1(c(=O)c(cn(c1)CCS(=O)(=O)NC)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCS(=O)(=O)NC)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C17H20N2O6S/c1-3-24-17(21)14-11-19(9-10-26(22,23)18-2)12-15(16(14)20)25-13-7-5-4-6-8-13/h4-8,11-12,18H,3,9-10H2,1-2H3
• InChIKey: OJEDMPCFSVXDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(methylsulfamoyl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(methylsulfamoyl)ethyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-{2-[(methylamino)sulfonyl]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.433321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2061965
• LogD (pH = 7.4): 1.2061614
• Log P: 1.206197
• 摩尔折射率: 95.8488 cm^3
• 极化性: 37.42575 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.51
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 8