N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 549241
• 分子式: C25H28N4O5S
• 平均质量: 496.57862
• 单一同位素质量: 496.17804102
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2ccc(C#CC(O)(C)C)cc2)cccc1)N(C)C
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1ccc(cc1)C#CC(O)(C)C)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C25H28N4O5S/c1-17-22(16-26-23(30)19-12-10-18(11-13-19)14-15-25(2,3)31)27-24(34-17)20-8-6-7-9-21(20)28-35(32,33)29(4)5/h6-13,28,31H,16H2,1-5H3,(H,26,30)
• InChIKey: VGSPCMXHTXWSKO-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]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-{[2-(2-{[(dimethylamino)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.751114
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7875917
• LogD (pH = 7.4): 1.7710822
• Log P: 1.787813
• 摩尔折射率: 141.8403 cm^3
• 极化性: 51.86877 Å^3
• 极化表面积: 124.77 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: 3
• Log P: 1.59
• LOG S: -7.55
• 极化表面积: 124.77 Å^2
• 可自由旋转的化学键: 7