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

• ChemBase编号: 462814
• 分子式: C18H14F4N2O3
• 平均质量: 382.3089728
• 单一同位素质量: 382.0940552
• SMILES: n1c(noc1COc1c(F)cccc1OC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cccc(c1OCc1onc(n1)Cc1cccc(c1)C(F)(F)F)F
• InChI: InChI=1S/C18H14F4N2O3/c1-25-14-7-3-6-13(19)17(14)26-10-16-23-15(24-27-16)9-11-4-2-5-12(8-11)18(20,21)22/h2-8H,9-10H2,1H3
• InChIKey: HSNBFKATKVSRHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoro-6-methoxyphenoxymethyl)-3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-fluoro-6-methoxyphenoxymethyl)-3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole
• 别名: 5-[(2-fluoro-6-methoxyphenoxy)methyl]-3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.637107
• LogD (pH = 7.4): 4.637107
• Log P: 4.637107
• 摩尔折射率: 89.0765 cm^3
• 极化性: 32.399887 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.07
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 7