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

• ChemBase编号: 736673
• 分子式: C18H20N4O4S2
• 平均质量: 420.5058
• 单一同位素质量: 420.09259714
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2sccc2)cccc1)N(C)C
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1cccs1)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H20N4O4S2/c1-12-15(11-19-17(23)16-9-6-10-27-16)20-18(26-12)13-7-4-5-8-14(13)21-28(24,25)22(2)3/h4-10,21H,11H2,1-3H3,(H,19,23)
• InChIKey: CPDQLVGRBKURCC-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]thiophene-2-carboxamide
• IUPAC传统名: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]thiophene-2-carboxamide
• 别名: N-{[2-(2-{[(dimethylamino)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.751116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2968272
• LogD (pH = 7.4): 1.2803178
• Log P: 1.2970484
• 摩尔折射率: 117.2254 cm^3
• 极化性: 41.866673 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.13
• LOG S: -5.78
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5