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

• ChemBase编号: 457206
• 分子式: C22H24N4O6S
• 平均质量: 472.51416
• 单一同位素质量: 472.14165551
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)Cc2cc3c(OCO3)cc2)cccc1)N(C)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C22H24N4O6S/c1-14-18(12-23-21(27)11-15-8-9-19-20(10-15)31-13-30-19)24-22(32-14)16-6-4-5-7-17(16)25-33(28,29)26(2)3/h4-10,25H,11-13H2,1-3H3,(H,23,27)
• InChIKey: LPKHBYBCFNPPGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-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: 8.751105
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9873447
• LogD (pH = 7.4): 0.9708348
• Log P: 0.9875659
• 摩尔折射率: 130.1538 cm^3
• 极化性: 47.709442 Å^3
• 极化表面积: 123.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.52
• LOG S: -5.02
• 极化表面积: 123.0 Å^2
• 可自由旋转的化学键: 6