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

• ChemBase编号: 718851
• 分子式: C17H15FN2O4
• 平均质量: 330.3104032
• 单一同位素质量: 330.10158519
• SMILES: n1c(noc1COc1c(F)cccc1OC)COc1ccccc1
• Canonical SMILES: COc1cccc(c1OCc1onc(n1)COc1ccccc1)F
• InChI: InChI=1S/C17H15FN2O4/c1-21-14-9-5-8-13(18)17(14)23-11-16-19-15(20-24-16)10-22-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3
• InChIKey: MIALGHARSHDXPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoro-6-methoxyphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-fluoro-6-methoxyphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole
• 别名: 5-[(2-fluoro-6-methoxyphenoxy)methyl]-3-(phenoxymethyl)-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): 3.4408052
• LogD (pH = 7.4): 3.4408052
• Log P: 3.4408052
• 摩尔折射率: 84.343 cm^3
• 极化性: 31.92041 Å^3
• 极化表面积: 66.61 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: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.07
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 7