3-(oxolan-3-yl)-5-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazole

• ChemBase编号: 508596
• 分子式: C13H11N3O2S2
• 平均质量: 305.37534
• 单一同位素质量: 305.02926861
• SMILES: n1c(c2nc(sc2)c2sccc2)onc1C1COCC1
• Canonical SMILES: O1CCC(C1)c1noc(n1)c1csc(n1)c1cccs1
• InChI: InChI=1S/C13H11N3O2S2/c1-2-10(19-5-1)13-14-9(7-20-13)12-15-11(16-18-12)8-3-4-17-6-8/h1-2,5,7-8H,3-4,6H2
• InChIKey: YQNZGYDIAZYRIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazole
• 别名: 3-(tetrahydrofuran-3-yl)-5-[2-(2-thienyl)-1,3-thiazol-4-yl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0491931
• LogD (pH = 7.4): 3.0491939
• Log P: 3.0491939
• 摩尔折射率: 97.2237 cm^3
• 极化性: 29.786043 Å^3
• 极化表面积: 61.04 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: 2.36
• LOG S: -3.44
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3