N-(2-{5-[4-(bromomethyl)phenyl]-1,3,4-oxadiazol-2-yl}phenyl)-4-methylbenzene-1-sulfonamide

• ChemBase编号: 121911
• 分子式: C22H18BrN3O3S
• 平均质量: 484.36562
• 单一同位素质量: 483.02522445
• SMILES: S(=O)(=O)(Nc1c(c2oc(nn2)c2ccc(cc2)CBr)cccc1)c1ccc(cc1)C
• Canonical SMILES: BrCc1ccc(cc1)c1nnc(o1)c1ccccc1NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H18BrN3O3S/c1-15-6-12-18(13-7-15)30(27,28)26-20-5-3-2-4-19(20)22-25-24-21(29-22)17-10-8-16(14-23)9-11-17/h2-13,26H,14H2,1H3
• InChIKey: PEVMBVJRIJMRPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[4-(bromomethyl)phenyl]-1,3,4-oxadiazol-2-yl}phenyl)-4-methylbenzene-1-sulfonamide
• IUPAC传统名: N-(2-{5-[4-(bromomethyl)phenyl]-1,3,4-oxadiazol-2-yl}phenyl)-4-methylbenzenesulfonamide
• 别名: N-(2-(5-(4-(bromomethyl)phenyl)-1,3,4-oxadiazol-2-yl)phenyl)-4-methylbenzenesulfonamide

登记号

• PubChem SID: 162216264
• PubChem CID: 1898790

理论计算性质

• Acid pKa: 7.3032784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7720504
• LogD (pH = 7.4): 4.483824
• Log P: 4.77805
• 摩尔折射率: 141.9106 cm^3
• 极化性: 47.074787 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true