5-[3-(4-ethylphenyl)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 670921
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: n1c(noc1CCCc1ccc(cc1)CC)C1COCC1
• Canonical SMILES: CCc1ccc(cc1)CCCc1onc(n1)C1CCOC1
• InChI: InChI=1S/C17H22N2O2/c1-2-13-6-8-14(9-7-13)4-3-5-16-18-17(19-21-16)15-10-11-20-12-15/h6-9,15H,2-5,10-12H2,1H3
• InChIKey: IBEUBGVYQIGPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-ethylphenyl)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[3-(4-ethylphenyl)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[3-(4-ethylphenyl)propyl]-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): 4.110234
• LogD (pH = 7.4): 4.110234
• Log P: 4.110234
• 摩尔折射率: 83.301 cm^3
• 极化性: 31.254602 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.99
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 6