5-(5-methyl-2-phenylfuran-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 549356
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: c1(c2nc(no2)C2COCC2)c(oc(c1)C)c1ccccc1
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C17H16N2O3/c1-11-9-14(15(21-11)12-5-3-2-4-6-12)17-18-16(19-22-17)13-7-8-20-10-13/h2-6,9,13H,7-8,10H2,1H3
• InChIKey: ARCDGZZYQDTCER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-2-phenylfuran-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-methyl-2-phenylfuran-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(5-methyl-2-phenyl-3-furyl)-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): 3.256007
• LogD (pH = 7.4): 3.256007
• Log P: 3.256007
• 摩尔折射率: 93.0726 cm^3
• 极化性: 32.56159 Å^3
• 极化表面积: 61.29 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.89
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 3