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

• ChemBase编号: 819966
• 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(c2cc(cc(c2)OCC)F)ccc1
• Canonical SMILES: CCOc1cc(F)cc(c1)c1cccc(c1)c1nnc(o1)C
• InChI: InChI=1S/C17H15FN2O2/c1-3-21-16-9-14(8-15(18)10-16)12-5-4-6-13(7-12)17-20-19-11(2)22-17/h4-10H,3H2,1-2H3
• InChIKey: MCOFGOOVNPVFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-ethoxy-5-fluorophenyl)phenyl]-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-[3-(3-ethoxy-5-fluorophenyl)phenyl]-5-methyl-1,3,4-oxadiazole
• 别名: 2-(3'-ethoxy-5'-fluorobiphenyl-3-yl)-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): 3.0915844
• LogD (pH = 7.4): 3.0915844
• Log P: 3.0915844
• 摩尔折射率: 93.0903 cm^3
• 极化性: 32.429474 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.67
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4