3-(oxolan-3-yl)-5-{1-[4-(propan-2-yloxy)phenyl]cyclopentyl}-1,2,4-oxadiazole

• ChemBase编号: 614944
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: n1c(onc1C1COCC1)C1(c2ccc(OC(C)C)cc2)CCCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C1(CCCC1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C20H26N2O3/c1-14(2)24-17-7-5-16(6-8-17)20(10-3-4-11-20)19-21-18(22-25-19)15-9-12-23-13-15/h5-8,14-15H,3-4,9-13H2,1-2H3
• InChIKey: QBKPZWAURUXRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-{1-[4-(propan-2-yloxy)phenyl]cyclopentyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(4-isopropoxyphenyl)cyclopentyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-(4-isopropoxyphenyl)cyclopentyl]-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): 4.4105234
• LogD (pH = 7.4): 4.410524
• Log P: 4.410524
• 摩尔折射率: 107.0571 cm^3
• 极化性: 36.88037 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.64
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5