2-{2-[2-fluoro-6-(propan-2-yloxy)phenyl]phenyl}-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 713677
• 分子式: C18H17FN2O2
• 平均质量: 312.3381832
• 单一同位素质量: 312.12740601
• SMILES: c1(nnc(o1)C)c1c(c2c(OC(C)C)cccc2F)cccc1
• Canonical SMILES: CC(Oc1cccc(c1c1ccccc1c1nnc(o1)C)F)C
• InChI: InChI=1S/C18H17FN2O2/c1-11(2)22-16-10-6-9-15(19)17(16)13-7-4-5-8-14(13)18-21-20-12(3)23-18/h4-11H,1-3H3
• InChIKey: NSVUYLBKAMAEQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-fluoro-6-(propan-2-yloxy)phenyl]phenyl}-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-[2-(2-fluoro-6-isopropoxyphenyl)phenyl]-5-methyl-1,3,4-oxadiazole
• 别名: 2-(2'-fluoro-6'-isopropoxybiphenyl-2-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): 3.5081594
• LogD (pH = 7.4): 3.5081596
• Log P: 3.5081596
• 摩尔折射率: 97.5091 cm^3
• 极化性: 34.284885 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.14
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4