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

• ChemBase编号: 412169
• 分子式: C16H14N2O4
• 平均质量: 298.29336
• 单一同位素质量: 298.09535694
• SMILES: n1c(c2oc(cc2)Oc2ccccc2)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C16H14N2O4/c1-2-4-12(5-3-1)20-14-7-6-13(21-14)16-17-15(18-22-16)11-8-9-19-10-11/h1-7,11H,8-10H2
• InChIKey: HEHZIZMSRDCCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(5-phenoxyfuran-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(5-phenoxyfuran-2-yl)-1,2,4-oxadiazole
• 别名: 5-(5-phenoxy-2-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): 2.8729956
• LogD (pH = 7.4): 2.8729959
• Log P: 2.8729959
• 摩尔折射率: 88.2808 cm^3
• 极化性: 30.2111 Å^3
• 极化表面积: 70.52 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: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.0
• 极化表面积: 70.52 Å^2
• 可自由旋转的化学键: 4