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

• ChemBase编号: 589477
• 分子式: C15H13N3O2S
• 平均质量: 299.34762
• 单一同位素质量: 299.07284767
• SMILES: c1(nc(no1)C1COCC1)c1nc(cs1)c1ccccc1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C15H13N3O2S/c1-2-4-10(5-3-1)12-9-21-15(16-12)14-17-13(18-20-14)11-6-7-19-8-11/h1-5,9,11H,6-8H2
• InChIKey: IWPZKNZDPANLFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,4-oxadiazole
• 别名: 5-(4-phenyl-1,3-thiazol-2-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): 3.409563
• LogD (pH = 7.4): 3.409563
• Log P: 3.409563
• 摩尔折射率: 100.3338 cm^3
• 极化性: 31.060719 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: 2.66
• LOG S: -3.65
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3