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

• ChemBase编号: 392579
• 分子式: C14H14N2O4
• 平均质量: 274.27196
• 单一同位素质量: 274.09535694
• SMILES: n1c(c2c3c(OCCO3)ccc2)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1cccc2c1OCCO2
• InChI: InChI=1S/C14H14N2O4/c1-2-10(12-11(3-1)18-6-7-19-12)14-15-13(16-20-14)9-4-5-17-8-9/h1-3,9H,4-8H2
• InChIKey: FPWIJCAVJSSDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8212377
• LogD (pH = 7.4): 1.8212378
• Log P: 1.8212378
• 摩尔折射率: 81.3532 cm^3
• 极化性: 27.32878 Å^3
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.45
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 2