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

• ChemBase编号: 461924
• 分子式: C17H15FN2O2
• 平均质量: 298.3116032
• 单一同位素质量: 298.11175595
• SMILES: n1c(oc(n1)C)c1cc(CCOc2ccc(F)cc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)OCCc1cccc(c1)c1nnc(o1)C
• InChI: InChI=1S/C17H15FN2O2/c1-12-19-20-17(22-12)14-4-2-3-13(11-14)9-10-21-16-7-5-15(18)6-8-16/h2-8,11H,9-10H2,1H3
• InChIKey: QSXJIJUPTHJRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-fluorophenoxy)ethyl]phenyl}-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{3-[2-(4-fluorophenoxy)ethyl]phenyl}-5-methyl-1,3,4-oxadiazole
• 别名: 2-{3-[2-(4-fluorophenoxy)ethyl]phenyl}-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1006854
• LogD (pH = 7.4): 3.1006856
• Log P: 3.1006856
• 摩尔折射率: 92.5731 cm^3
• 极化性: 31.012226 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.5
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5