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

• ChemBase编号: 366060
• 分子式: C26H24FN3O4S
• 平均质量: 493.5498632
• 单一同位素质量: 493.14715548
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1cc(F)ccc1)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C26H24FN3O4S/c1-18-24(16-28-25(31)15-20-10-7-11-21(27)14-20)29-26(34-18)22-12-5-6-13-23(22)30-35(32,33)17-19-8-3-2-4-9-19/h2-14,30H,15-17H2,1H3,(H,28,31)
• InChIKey: WJFLJNAXJRQOGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.440646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3880122
• LogD (pH = 7.4): 3.1541262
• Log P: 3.392399
• 摩尔折射率: 140.7716 cm^3
• 极化性: 51.080173 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: 3.48
• LOG S: -6.17
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 8