5-[2-(3-chlorophenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 460424
• 分子式: C14H15ClN2O2
• 平均质量: 278.7341
• 单一同位素质量: 278.08220541
• SMILES: n1c(noc1CCc1cc(Cl)ccc1)C1COCC1
• Canonical SMILES: Clc1cccc(c1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C14H15ClN2O2/c15-12-3-1-2-10(8-12)4-5-13-16-14(17-19-13)11-6-7-18-9-11/h1-3,8,11H,4-7,9H2
• InChIKey: LSSOWGHOQGOOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-chlorophenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(3-chlorophenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(3-chlorophenyl)ethyl]-3-(tetrahydrofuran-3-yl)-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): 3.3341367
• LogD (pH = 7.4): 3.3341367
• Log P: 3.3341367
• 摩尔折射率: 73.8626 cm^3
• 极化性: 27.717424 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.22
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4