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

• ChemBase编号: 354587
• 分子式: C26H24FN3O4S
• 平均质量: 493.5498632
• 单一同位素质量: 493.14715548
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)CCc2ccccc2)cccc1)c1cc(F)ccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F)CCc1ccccc1
• InChI: InChI=1S/C26H24FN3O4S/c1-18-24(17-28-25(31)15-14-19-8-3-2-4-9-19)29-26(34-18)22-12-5-6-13-23(22)30-35(32,33)21-11-7-10-20(27)16-21/h2-13,16,30H,14-15,17H2,1H3,(H,28,31)
• InChIKey: WZRLTZWOBRIDFA-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)-3-phenylpropanamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-phenylpropanamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylpropanamide

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): 4.0630403
• LogD (pH = 7.4): 3.6417973
• Log P: 4.0748315
• 摩尔折射率: 140.7852 cm^3
• 极化性: 51.04683 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.97
• LOG S: -6.39
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 8