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

• ChemBase编号: 434883
• 分子式: C16H14N2OS
• 平均质量: 282.36016
• 单一同位素质量: 282.08268408
• SMILES: c1(nnc(o1)C)c1c(c2cc(SC)ccc2)cccc1
• Canonical SMILES: CSc1cccc(c1)c1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C16H14N2OS/c1-11-17-18-16(19-11)15-9-4-3-8-14(15)12-6-5-7-13(10-12)20-2/h3-10H,1-2H3
• InChIKey: BHWBWFREJXINAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3779628
• LogD (pH = 7.4): 3.377963
• Log P: 3.377963
• 摩尔折射率: 94.421 cm^3
• 极化性: 33.368267 Å^3
• 极化表面积: 38.92 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.4
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 3