5-(dimethyl-1,3-thiazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 465667
• 分子式: C11H13N3O2S
• 平均质量: 251.30482
• 单一同位素质量: 251.07284767
• SMILES: c1(c2nc(no2)C2COCC2)nc(sc1C)C
• Canonical SMILES: Cc1sc(c(n1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C11H13N3O2S/c1-6-9(12-7(2)17-6)11-13-10(14-16-11)8-3-4-15-5-8/h8H,3-5H2,1-2H3
• InChIKey: FBSUBNMREISJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethyl-1,3-thiazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(dimethyl-1,3-thiazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(tetrahydrofuran-3-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): 2.239502
• LogD (pH = 7.4): 2.2396255
• Log P: 2.2396271
• 摩尔折射率: 74.7292 cm^3
• 极化性: 24.368536 Å^3
• 极化表面积: 61.04 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: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.96
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2