3-(oxolan-3-yl)-5-{4H-thieno[3,2-b]pyrrol-5-yl}-1,2,4-oxadiazole

• ChemBase编号: 782764
• 分子式: C12H11N3O2S
• 平均质量: 261.29964
• 单一同位素质量: 261.05719761
• SMILES: n1c(c2[nH]c3c(c2)scc3)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C12H11N3O2S/c1-3-16-6-7(1)11-14-12(17-15-11)9-5-10-8(13-9)2-4-18-10/h2,4-5,7,13H,1,3,6H2
• InChIKey: DKRWBADYHKEZFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-{4H-thieno[3,2-b]pyrrol-5-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-{4H-thieno[3,2-b]pyrrol-5-yl}-1,2,4-oxadiazole
• 别名: 5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-4H-thieno[3,2-b]pyrrole

理论计算性质

JChem

• Acid pKa: 9.285345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2401276
• LogD (pH = 7.4): 2.2353663
• Log P: 2.2401888
• 摩尔折射率: 78.2497 cm^3
• 极化性: 26.830019 Å^3
• 极化表面积: 63.94 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.0
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 2