2-{4-[3-(ethanesulfonyl)phenyl]phenyl}-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 844764
• 分子式: C17H16N2O3S
• 平均质量: 328.38554
• 单一同位素质量: 328.08816338
• SMILES: S(=O)(=O)(c1cc(c2ccc(c3nnc(o3)C)cc2)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)c1cccc(c1)c1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C17H16N2O3S/c1-3-23(20,21)16-6-4-5-15(11-16)13-7-9-14(10-8-13)17-19-18-12(2)22-17/h4-11H,3H2,1-2H3
• InChIKey: MGWGGLYKQBRUMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(ethanesulfonyl)phenyl]phenyl}-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{4-[3-(ethanesulfonyl)phenyl]phenyl}-5-methyl-1,3,4-oxadiazole
• 别名: 2-[3'-(ethylsulfonyl)biphenyl-4-yl]-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0990515
• LogD (pH = 7.4): 2.0990517
• Log P: 2.0990517
• 摩尔折射率: 100.3313 cm^3
• 极化性: 36.24244 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.47
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4