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

• ChemBase编号: 319952
• 分子式: C21H17FN4O4S2
• 平均质量: 472.5124832
• 单一同位素质量: 472.06752526
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2ncsc2)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cscn1
• InChI: InChI=1S/C21H17FN4O4S2/c1-13-18(10-23-20(27)19-11-31-12-24-19)25-21(30-13)16-7-2-3-8-17(16)26-32(28,29)15-6-4-5-14(22)9-15/h2-9,11-12,26H,10H2,1H3,(H,23,27)
• InChIKey: ZBPXBMUADBUOOR-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)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.006321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6829488
• LogD (pH = 7.4): 2.2617064
• Log P: 2.6947405
• 摩尔折射率: 126.9692 cm^3
• 极化性: 45.060028 Å^3
• 极化表面积: 114.19 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: 6
• 质子供体: 2
• Log P: 3.44
• LOG S: -5.83
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 6