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

• ChemBase编号: 383395
• 分子式: C24H23N3O4S2
• 平均质量: 481.58712
• 单一同位素质量: 481.11299823
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1sccc1)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Cc1cccs1)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C24H23N3O4S2/c1-17-22(15-25-23(28)14-19-10-7-13-32-19)26-24(31-17)20-11-5-6-12-21(20)27-33(29,30)16-18-8-3-2-4-9-18/h2-13,27H,14-16H2,1H3,(H,25,28)
• InChIKey: XCEZCGFHZDCDCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4406466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1581917
• LogD (pH = 7.4): 2.9243064
• Log P: 3.1625783
• 摩尔折射率: 137.4451 cm^3
• 极化性: 50.07716 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: 3.21
• LOG S: -5.77
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 8