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

• ChemBase编号: 505576
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: n1c(noc1Cc1c2c(oc1)ccc(c2)CC)C1COCC1
• Canonical SMILES: CCc1ccc2c(c1)c(co2)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C17H18N2O3/c1-2-11-3-4-15-14(7-11)13(10-21-15)8-16-18-17(19-22-16)12-5-6-20-9-12/h3-4,7,10,12H,2,5-6,8-9H2,1H3
• InChIKey: AAIKKTPUWAQRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-ethyl-1-benzofuran-3-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(5-ethyl-1-benzofuran-3-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(5-ethyl-1-benzofuran-3-yl)methyl]-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): 3.5450215
• LogD (pH = 7.4): 3.5450215
• Log P: 3.5450215
• 摩尔折射率: 82.9401 cm^3
• 极化性: 32.020123 Å^3
• 极化表面积: 61.29 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: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.73
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 4