5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 514813
• 分子式: C11H12ClN3O3
• 平均质量: 269.68428
• 单一同位素质量: 269.05671894
• SMILES: n1c(noc1CCc1cc(no1)Cl)C1COCC1
• Canonical SMILES: Clc1noc(c1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C11H12ClN3O3/c12-9-5-8(17-14-9)1-2-10-13-11(15-18-10)7-3-4-16-6-7/h5,7H,1-4,6H2
• InChIKey: BHOIKBZPBKWFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(3-chloroisoxazol-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): 1.8204314
• LogD (pH = 7.4): 1.8204316
• Log P: 1.8204316
• 摩尔折射率: 66.3974 cm^3
• 极化性: 23.97248 Å^3
• 极化表面积: 74.18 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: 6
• 质子供体: 0
• Log P: 0.19
• LOG S: -1.33
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 4