2-[2-(4-methanesulfonylphenyl)phenyl]-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 702442
• 分子式: C16H14N2O3S
• 平均质量: 314.35896
• 单一同位素质量: 314.07251332
• SMILES: c1(nnc(o1)C)c1c(c2ccc(S(=O)(=O)C)cc2)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H14N2O3S/c1-11-17-18-16(21-11)15-6-4-3-5-14(15)12-7-9-13(10-8-12)22(2,19)20/h3-10H,1-2H3
• InChIKey: BREGDXDTMHMVSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.695112
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5900543
• LogD (pH = 7.4): 1.5900544
• Log P: 1.5900544
• 摩尔折射率: 95.6657 cm^3
• 极化性: 34.405388 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -1.66
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3