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

• ChemBase编号: 322150
• 分子式: C23H25N5O4S
• 平均质量: 467.5407
• 单一同位素质量: 467.16272531
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)Cc2c[nH]c3c2cccc3)cccc1)N(C)C
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C23H25N5O4S/c1-15-21(14-25-22(29)12-16-13-24-19-10-6-4-8-17(16)19)26-23(32-15)18-9-5-7-11-20(18)27-33(30,31)28(2)3/h4-11,13,24,27H,12,14H2,1-3H3,(H,25,29)
• InChIKey: MUNVCYWVEZSGQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.751114
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4628732
• LogD (pH = 7.4): 1.4463637
• Log P: 1.4630945
• 摩尔折射率: 135.4734 cm^3
• 极化性: 50.38411 Å^3
• 极化表面积: 120.33 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: 6
• 质子供体: 3
• Log P: 1.95
• LOG S: -5.92
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 6