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

• ChemBase编号: 464321
• 分子式: C16H17ClN2O2
• 平均质量: 304.77138
• 单一同位素质量: 304.09785547
• SMILES: n1c(onc1C1COCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H17ClN2O2/c17-13-4-2-12(3-5-13)16(7-1-8-16)15-18-14(19-21-15)11-6-9-20-10-11/h2-5,11H,1,6-10H2
• InChIKey: ZDXXZRHNTCUDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-chlorophenyl)cyclobutyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(4-chlorophenyl)cyclobutyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-(4-chlorophenyl)cyclobutyl]-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): 3.990278
• LogD (pH = 7.4): 3.9902782
• Log P: 3.9902782
• 摩尔折射率: 91.6303 cm^3
• 极化性: 30.734018 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.72
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3