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

• ChemBase编号: 444797
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: n1c(noc1CCc1c(ncs1)C)C1COCC1
• Canonical SMILES: Cc1ncsc1CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C12H15N3O2S/c1-8-10(18-7-13-8)2-3-11-14-12(15-17-11)9-4-5-16-6-9/h7,9H,2-6H2,1H3
• InChIKey: QHPRWXHDUYQOTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 1.6968977
• LogD (pH = 7.4): 1.6985643
• Log P: 1.6985856
• 摩尔折射率: 68.7958 cm^3
• 极化性: 25.443718 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.49
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4