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

• ChemBase编号: 402814
• 分子式: C24H19F2N3O4S
• 平均质量: 483.4871664
• 单一同位素质量: 483.10643354
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2ccc(cc2)F)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H19F2N3O4S/c1-15-22(14-27-23(30)16-9-11-17(25)12-10-16)28-24(33-15)20-7-2-3-8-21(20)29-34(31,32)19-6-4-5-18(26)13-19/h2-13,29H,14H2,1H3,(H,27,30)
• InChIKey: UUTUQDNYZYBCOF-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.7810078
• LogD (pH = 7.4): 3.3597653
• Log P: 3.7927992
• 摩尔折射率: 132.3492 cm^3
• 极化性: 46.88562 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: 4.1
• LOG S: -6.76
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6