5-{2,6-dimethylimidazo[1,2-a]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 555497
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(n2c(nc1C)ccc(c2)C)c1nc(no1)C1COCC1
• Canonical SMILES: Cc1ccc2n(c1)c(c1onc(n1)C1COCC1)c(n2)C
• InChI: InChI=1S/C15H16N4O2/c1-9-3-4-12-16-10(2)13(19(12)7-9)15-17-14(18-21-15)11-5-6-20-8-11/h3-4,7,11H,5-6,8H2,1-2H3
• InChIKey: DUMBWXNQHWRJTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2,6-dimethylimidazo[1,2-a]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{2,6-dimethylimidazo[1,2-a]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 2,6-dimethyl-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8538859
• LogD (pH = 7.4): 1.9303119
• Log P: 1.931383
• 摩尔折射率: 89.7844 cm^3
• 极化性: 29.471233 Å^3
• 极化表面积: 65.45 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: 2.2
• LOG S: -3.15
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 2