3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,2,4-oxadiazole

• ChemBase编号: 555534
• 分子式: C12H12ClFN2O2
• 平均质量: 270.6872832
• 单一同位素质量: 270.05713353
• SMILES: n1c(noc1CCOC)Cc1c(Cl)cccc1F
• Canonical SMILES: COCCc1onc(n1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C12H12ClFN2O2/c1-17-6-5-12-15-11(16-18-12)7-8-9(13)3-2-4-10(8)14/h2-4H,5-7H2,1H3
• InChIKey: QGPGTQIKQMOHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 3-(2-chloro-6-fluorobenzyl)-5-(2-methoxyethyl)-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): 2.9921262
• LogD (pH = 7.4): 2.9921262
• Log P: 2.9921262
• 摩尔折射率: 66.6351 cm^3
• 极化性: 24.61811 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: 1.72
• LOG S: -2.65
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5