5-(3-chloro-4-fluorophenoxymethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 328759
• 分子式: C13H12ClFN2O3
• 平均质量: 298.6973832
• 单一同位素质量: 298.05204815
• SMILES: n1c(noc1COc1cc(c(cc1)F)Cl)C1COCC1
• Canonical SMILES: Fc1ccc(cc1Cl)OCc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H12ClFN2O3/c14-10-5-9(1-2-11(10)15)19-7-12-16-13(17-20-12)8-3-4-18-6-8/h1-2,5,8H,3-4,6-7H2
• InChIKey: FWORYGRITQCTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chloro-4-fluorophenoxymethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-chloro-4-fluorophenoxymethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(3-chloro-4-fluorophenoxy)methyl]-3-(tetrahydrofuran-3-yl)-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): 2.7428904
• LogD (pH = 7.4): 2.7428904
• Log P: 2.7428904
• 摩尔折射率: 70.7182 cm^3
• 极化性: 26.572756 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.27
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4