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

• ChemBase编号: 466248
• 分子式: C25H25N3O4S2
• 平均质量: 495.6137
• 单一同位素质量: 495.1286483
• SMILES: S(=O)(=O)(Nc1ccc(c2nc(c(o2)C)CNC(=O)CCc2sccc2)cc1)Cc1ccccc1
• Canonical SMILES: O=C(CCc1cccs1)NCc1nc(oc1C)c1ccc(cc1)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C25H25N3O4S2/c1-18-23(16-26-24(29)14-13-22-8-5-15-33-22)27-25(32-18)20-9-11-21(12-10-20)28-34(30,31)17-19-6-3-2-4-7-19/h2-12,15,28H,13-14,16-17H2,1H3,(H,26,29)
• InChIKey: SVLCGJVFFHPKQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.711303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.606905
• LogD (pH = 7.4): 3.5888531
• Log P: 3.607147
• 摩尔折射率: 142.2001 cm^3
• 极化性: 51.91025 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.54
• LOG S: -6.27
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 9