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

• ChemBase编号: 858959
• 分子式: C22H25ClN4O5S
• 平均质量: 492.9757
• 单一同位素质量: 492.1234186
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)COc2c(cc(cc2)Cl)C)cccc1)N(C)C
• Canonical SMILES: O=C(COc1ccc(cc1C)Cl)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C22H25ClN4O5S/c1-14-11-16(23)9-10-20(14)31-13-21(28)24-12-19-15(2)32-22(25-19)17-7-5-6-8-18(17)26-33(29,30)27(3)4/h5-11,26H,12-13H2,1-4H3,(H,24,28)
• InChIKey: IXYQHQSNJMXECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]acetamide
• 别名: 2-(4-chloro-2-methylphenoxy)-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: 8.750913
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.164141
• LogD (pH = 7.4): 2.1476235
• Log P: 2.1643622
• 摩尔折射率: 135.4731 cm^3
• 极化性: 49.552288 Å^3
• 极化表面积: 113.77 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: 3.29
• LOG S: -6.19
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 7