2-(4-acetylphenoxy)-N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]acetamide

• ChemBase编号: 764467
• 分子式: C23H26N4O6S
• 平均质量: 486.54074
• 单一同位素质量: 486.15730557
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)COc2ccc(C(=O)C)cc2)cccc1)N(C)C
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NS(=O)(=O)N(C)C)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C23H26N4O6S/c1-15(28)17-9-11-18(12-10-17)32-14-22(29)24-13-21-16(2)33-23(25-21)19-7-5-6-8-20(19)26-34(30,31)27(3)4/h5-12,26H,13-14H2,1-4H3,(H,24,29)
• InChIKey: QYSUKKTUGUTSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(4-acetylphenoxy)-N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]acetamide
• 别名: 2-(4-acetylphenoxy)-N-{[2-(2-{[(dimethylamino)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.751035
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6043225
• LogD (pH = 7.4): 0.5878098
• Log P: 0.6045437
• 摩尔折射率: 136.0299 cm^3
• 极化性: 49.647503 Å^3
• 极化表面积: 130.84 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: 8
• 质子供体: 2
• Log P: 1.68
• LOG S: -5.03
• 极化表面积: 130.84 Å^2
• 可自由旋转的化学键: 8