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

• ChemBase编号: 327612
• 分子式: C23H22N4O4S2
• 平均质量: 482.57518
• 单一同位素质量: 482.1082472
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1ncsc1)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Cc1cscn1)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C23H22N4O4S2/c1-16-21(12-24-22(28)11-18-13-32-15-25-18)26-23(31-16)19-9-5-6-10-20(19)27-33(29,30)14-17-7-3-2-4-8-17/h2-10,13,15,27H,11-12,14H2,1H3,(H,24,28)
• InChIKey: TVVUIBSBVDVOER-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-(1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-4-yl)acetamide
• 别名: N-[(2-{2-[(benzylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-(1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.4406495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.289754
• LogD (pH = 7.4): 2.056065
• Log P: 2.2943401
• 摩尔折射率: 135.3916 cm^3
• 极化性: 49.220356 Å^3
• 极化表面积: 114.19 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: 6
• 质子供体: 2
• Log P: 1.91
• LOG S: -5.19
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 8