5-(2,6-difluorophenoxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole

• ChemBase编号: 793444
• 分子式: C16H12F2N2O3
• 平均质量: 318.2748864
• 单一同位素质量: 318.08159869
• SMILES: n1c(noc1COc1c(F)cccc1F)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)COc1c(F)cccc1F
• InChI: InChI=1S/C16H12F2N2O3/c1-21-11-7-5-10(6-8-11)16-19-14(23-20-16)9-22-15-12(17)3-2-4-13(15)18/h2-8H,9H2,1H3
• InChIKey: SJCXDQCAPZNFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-[(2,6-difluorophenoxy)methyl]-3-(4-methoxyphenyl)-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): 3.942976
• LogD (pH = 7.4): 3.942976
• Log P: 3.942976
• 摩尔折射率: 89.384 cm^3
• 极化性: 29.770231 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.02
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5