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

• ChemBase编号: 449306
• 分子式: C22H19FN4O5S
• 平均质量: 470.4734632
• 单一同位素质量: 470.10601895
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2noc(c2)C)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1noc(c1)C)C
• InChI: InChI=1S/C22H19FN4O5S/c1-13-10-19(26-32-13)21(28)24-12-20-14(2)31-22(25-20)17-8-3-4-9-18(17)27-33(29,30)16-7-5-6-15(23)11-16/h3-11,27H,12H2,1-2H3,(H,24,28)
• InChIKey: JOOGYUCFCTUGKR-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)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 7.006318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.588263
• LogD (pH = 7.4): 2.1670144
• Log P: 2.6000545
• 摩尔折射率: 128.3525 cm^3
• 极化性: 45.030514 Å^3
• 极化表面积: 127.33 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: 2.81
• LOG S: -5.97
• 极化表面积: 127.33 Å^2
• 可自由旋转的化学键: 6