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

• ChemBase编号: 697713
• 分子式: C20H25N5O4S2
• 平均质量: 463.5736
• 单一同位素质量: 463.13479631
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)Cc2sc(nc2C)C)cccc1)N(C)C
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C20H25N5O4S2/c1-12-18(30-14(3)22-12)10-19(26)21-11-17-13(2)29-20(23-17)15-8-6-7-9-16(15)24-31(27,28)25(4)5/h6-9,24H,10-11H2,1-5H3,(H,21,26)
• InChIKey: AUQMVDQZBXGPIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.751108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4078979
• LogD (pH = 7.4): 0.39324477
• Log P: 0.40999952
• 摩尔折射率: 128.4116 cm^3
• 极化性: 46.552338 Å^3
• 极化表面积: 117.43 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: 7
• 质子供体: 2
• Log P: 1.48
• LOG S: -5.74
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6