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

• ChemBase编号: 349342
• 分子式: C20H24N4O5S2
• 平均质量: 464.55836
• 单一同位素质量: 464.11881189
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2sc(cc2)COC)cccc1)N(C)C
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C20H24N4O5S2/c1-13-17(11-21-19(25)18-10-9-14(30-18)12-28-4)22-20(29-13)15-7-5-6-8-16(15)23-31(26,27)24(2)3/h5-10,23H,11-12H2,1-4H3,(H,21,25)
• InChIKey: YFKJCIADJFCSOU-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]-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-{[2-(2-{[(dimethylamino)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-(methoxymethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.751114
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3050433
• LogD (pH = 7.4): 1.2885338
• Log P: 1.3052646
• 摩尔折射率: 128.5766 cm^3
• 极化性: 46.256947 Å^3
• 极化表面积: 113.77 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: 2
• Log P: 1.91
• LOG S: -6.08
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 6