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

• ChemBase编号: 760410
• 分子式: C16H10F4N2O
• 平均质量: 322.2570128
• 单一同位素质量: 322.07292583
• SMILES: c1(nnc(o1)C)c1c(c2cc(C(F)(F)F)c(cc2)F)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H10F4N2O/c1-9-21-22-15(23-9)12-5-3-2-4-11(12)10-6-7-14(17)13(8-10)16(18,19)20/h2-8H,1H3
• InChIKey: QILYCPNRDZZSOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl}-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl}-5-methyl-1,3,4-oxadiazole
• 别名: 2-[4'-fluoro-3'-(trifluoromethyl)biphenyl-2-yl]-5-methyl-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): 3.770296
• LogD (pH = 7.4): 3.7702963
• Log P: 3.7702963
• 摩尔折射率: 87.8522 cm^3
• 极化性: 29.133959 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: 2.95
• LOG S: -4.07
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 3