5-(2,6-difluoro-3-methylphenoxymethyl)-3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 518128
• 分子式: C17H13F3N2O2
• 平均质量: 334.2925296
• 单一同位素质量: 334.09291233
• SMILES: n1c(noc1COc1c(c(ccc1F)C)F)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)COc1c(F)ccc(c1F)C
• InChI: InChI=1S/C17H13F3N2O2/c1-10-6-7-13(19)17(16(10)20)23-9-15-21-14(22-24-15)8-11-4-2-3-5-12(11)18/h2-7H,8-9H2,1H3
• InChIKey: GRPOPXOGNKGPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluoro-3-methylphenoxymethyl)-3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(2,6-difluoro-3-methylphenoxymethyl)-3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole
• 别名: 5-[(2,6-difluoro-3-methylphenoxy)methyl]-3-(2-fluorobenzyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7486153
• LogD (pH = 7.4): 4.7486153
• Log P: 4.7486153
• 摩尔折射率: 82.1136 cm^3
• 极化性: 29.860695 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.82
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5