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

• ChemBase编号: 843502
• 分子式: C22H18FN3O4S2
• 平均质量: 471.5244232
• 单一同位素质量: 471.07227629
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2cscc2)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cscc1
• InChI: InChI=1S/C22H18FN3O4S2/c1-14-20(12-24-21(27)15-9-10-31-13-15)25-22(30-14)18-7-2-3-8-19(18)26-32(28,29)17-6-4-5-16(23)11-17/h2-11,13,26H,12H2,1H3,(H,24,27)
• InChIKey: IVJXMAWPDWCSKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)thiophene-3-carboxamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 7.006321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.418748
• LogD (pH = 7.4): 2.9975052
• Log P: 3.4305394
• 摩尔折射率: 129.2386 cm^3
• 极化性: 45.88956 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 3.82
• LOG S: -6.41
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6