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

• ChemBase编号: 790593
• 分子式: C13H16N2O2S
• 平均质量: 264.34334
• 单一同位素质量: 264.09324876
• SMILES: n1c(c2cc(sc2)C(C)C)onc1C1COCC1
• Canonical SMILES: CC(c1scc(c1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C13H16N2O2S/c1-8(2)11-5-10(7-18-11)13-14-12(15-17-13)9-3-4-16-6-9/h5,7-9H,3-4,6H2,1-2H3
• InChIKey: UEFTWWXIQSIMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[5-(propan-2-yl)thiophen-3-yl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-isopropylthiophen-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(5-isopropyl-3-thienyl)-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): 3.526006
• LogD (pH = 7.4): 3.526006
• Log P: 3.526006
• 摩尔折射率: 81.5535 cm^3
• 极化性: 27.108315 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.48
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3