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

• ChemBase编号: 516441
• 分子式: C11H13N3O2S
• 平均质量: 251.30482
• 单一同位素质量: 251.07284767
• SMILES: n1c(noc1Cc1nc(sc1)C)C1COCC1
• Canonical SMILES: Cc1scc(n1)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C11H13N3O2S/c1-7-12-9(6-17-7)4-10-13-11(14-16-10)8-2-3-15-5-8/h6,8H,2-5H2,1H3
• InChIKey: QZNYZXXPQPWRJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-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): 1.5273567
• LogD (pH = 7.4): 1.5289806
• Log P: 1.5290014
• 摩尔折射率: 63.7339 cm^3
• 极化性: 23.695818 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: 0.2
• LOG S: -1.2
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3