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

• ChemBase编号: 418091
• 分子式: C25H21F2N3O4S
• 平均质量: 497.5137464
• 单一同位素质量: 497.12208361
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)Cc2ccc(F)cc2)cccc1)c1cc(F)ccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C25H21F2N3O4S/c1-16-23(15-28-24(31)13-17-9-11-18(26)12-10-17)29-25(34-16)21-7-2-3-8-22(21)30-35(32,33)20-6-4-5-19(27)14-20/h2-12,14,30H,13,15H2,1H3,(H,28,31)
• InChIKey: KQEKGFDEQGLJNY-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)-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(4-fluorophenyl)acetamide
• 别名: 2-(4-fluorophenyl)-N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.0063205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7611732
• LogD (pH = 7.4): 3.3399289
• Log P: 3.7729647
• 摩尔折射率: 136.4006 cm^3
• 极化性: 48.922783 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 3.78
• LOG S: -6.44
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7