3-(oxolan-3-yl)-5-{2-[5-(thiophen-2-yl)furan-2-yl]ethyl}-1,2,4-oxadiazole

• ChemBase编号: 395088
• 分子式: C16H16N2O3S
• 平均质量: 316.37484
• 单一同位素质量: 316.08816338
• SMILES: n1c(noc1CCc1oc(c2sccc2)cc1)C1COCC1
• Canonical SMILES: O1CCC(C1)c1noc(n1)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C16H16N2O3S/c1-2-14(22-9-1)13-5-3-12(20-13)4-6-15-17-16(18-21-15)11-7-8-19-10-11/h1-3,5,9,11H,4,6-8,10H2
• InChIKey: GDDVJOGBKLKWDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-{2-[5-(thiophen-2-yl)furan-2-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-{2-[5-(thiophen-2-yl)furan-2-yl]ethyl}-1,2,4-oxadiazole
• 别名: 3-(tetrahydrofuran-3-yl)-5-{2-[5-(2-thienyl)-2-furyl]ethyl}-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): 2.8518176
• LogD (pH = 7.4): 2.8518176
• Log P: 2.8518176
• 摩尔折射率: 83.5063 cm^3
• 极化性: 32.315 Å^3
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.75
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 5