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

• ChemBase编号: 743096
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: n1c(onc1C1COCC1)C1(c2ccc(cc2)Cl)CCCCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCCCC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C18H21ClN2O2/c19-15-6-4-14(5-7-15)18(9-2-1-3-10-18)17-20-16(21-23-17)13-8-11-22-12-13/h4-7,13H,1-3,8-12H2
• InChIKey: DYKGTAZCOKRAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-chlorophenyl)cyclohexyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(4-chlorophenyl)cyclohexyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-(4-chlorophenyl)cyclohexyl]-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): 4.8307567
• LogD (pH = 7.4): 4.8307567
• Log P: 4.8307567
• 摩尔折射率: 100.8323 cm^3
• 极化性: 34.402172 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: 3.81
• LOG S: -4.88
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3