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

• ChemBase编号: 327547
• 分子式: C23H22N4O6S
• 平均质量: 482.50898
• 单一同位素质量: 482.12600544
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2noc(c2)C)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C23H22N4O6S/c1-14-11-20(26-33-14)22(28)24-13-21-15(2)32-23(25-21)16-5-4-6-17(12-16)27-34(29,30)19-9-7-18(31-3)8-10-19/h4-12,27H,13H2,1-3H3,(H,24,28)
• InChIKey: MPFSFSOEJAPIMC-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)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 7.9997344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2984614
• LogD (pH = 7.4): 2.2145767
• Log P: 2.2996812
• 摩尔折射率: 134.5993 cm^3
• 极化性: 47.833416 Å^3
• 极化表面积: 136.56 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: 8
• 质子供体: 2
• Log P: 2.64
• LOG S: -5.34
• 极化表面积: 136.56 Å^2
• 可自由旋转的化学键: 6