N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 589617
• 分子式: C23H22N4O5S2
• 平均质量: 498.57458
• 单一同位素质量: 498.10316182
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2nc(sc2)C)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C23H22N4O5S2/c1-14-20(12-24-22(28)21-13-33-15(2)25-21)26-23(32-14)16-5-4-6-17(11-16)27-34(29,30)19-9-7-18(31-3)8-10-19/h4-11,13,27H,12H2,1-3H3,(H,24,28)
• InChIKey: YMIPTNTTZVJTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9997616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5162091
• LogD (pH = 7.4): 2.4323335
• Log P: 2.517432
• 摩尔折射率: 137.6567 cm^3
• 极化性: 49.616264 Å^3
• 极化表面积: 123.42 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: 7
• 质子供体: 2
• Log P: 3.77
• LOG S: -5.79
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 6