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

• ChemBase编号: 409495
• 分子式: C17H15FN2O4
• 平均质量: 330.3104032
• 单一同位素质量: 330.10158519
• SMILES: n1c(noc1COc1c(F)cccc1OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)COc1c(F)cccc1OC
• InChI: InChI=1S/C17H15FN2O4/c1-21-12-8-6-11(7-9-12)17-19-15(24-20-17)10-23-16-13(18)4-3-5-14(16)22-2/h3-9H,10H2,1-2H3
• InChIKey: XOPPNIMSOWRESA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.599921
• LogD (pH = 7.4): 3.5999212
• Log P: 3.5999212
• 摩尔折射率: 95.6308 cm^3
• 极化性: 32.571552 Å^3
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.97
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 6