2-hydroxy-S-{4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}ethane-1-sulfonamido

• ChemBase编号: 698623
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: S(=O)(=O)(c1ccc(c2ccc(c3nnc(o3)C)cc2)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)c1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C17H17N3O4S/c1-12-19-20-17(24-12)15-4-2-13(3-5-15)14-6-8-16(9-7-14)25(22,23)18-10-11-21/h2-9,18,21H,10-11H2,1H3
• InChIKey: VZLWJRKRQBENDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-S-{4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}ethane-1-sulfonamido
• IUPAC传统名: 2-hydroxy-S-{4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}ethanesulfonamido
• 别名: N-(2-hydroxyethyl)-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.155744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.889342
• LogD (pH = 7.4): 0.8886761
• Log P: 0.8893507
• 摩尔折射率: 105.009 cm^3
• 极化性: 37.9997 Å^3
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.02
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 5