4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]benzene-1-sulfonamide

• ChemBase编号: 179419
• 分子式: C32H25N3O6S2
• 平均质量: 611.6874
• 单一同位素质量: 611.11847754
• SMILES: c1cc(ccc1c1c(onc1c1ccccc1)C)S(=O)(=O)NS(=O)(=O)c1ccc(cc1)c1c(onc1c1ccccc1)C
• Canonical SMILES: Cc1onc(c1c1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H25N3O6S2/c1-21-29(31(33-40-21)25-9-5-3-6-10-25)23-13-17-27(18-14-23)42(36,37)35-43(38,39)28-19-15-24(16-20-28)30-22(2)41-34-32(30)26-11-7-4-8-12-26/h3-20,35H,1-2H3
• InChIKey: FDUYPVXQEAKTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]benzenesulfonamide
• 别名: N-[4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonyl]-4-(5-methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide; Valdecoxib Impurity B; Valdecoxib Dimer

登记号

• PubChem SID: 164235329
• PubChem CID: 56955675

理论计算性质

• Acid pKa: 1.8136021
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 7.5742435
• LogD (pH = 7.4): 7.574322
• Log P: 6.76886
• 摩尔折射率: 164.516 cm^3
• 极化性: 68.66305 Å^3
• 极化表面积: 132.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - V090020

Valdecoxib Dimer is a dimeric impurity of the cyclooxygenase-2 inhibitor, Valdecoxib (V090000).