5-{2,7-dimethylimidazo[1,2-a]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 359785
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(c2nc(no2)C2COCC2)n2c(nc1C)cc(cc2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C15H16N4O2/c1-9-3-5-19-12(7-9)16-10(2)13(19)15-17-14(18-21-15)11-4-6-20-8-11/h3,5,7,11H,4,6,8H2,1-2H3
• InChIKey: VZQVOUUWMLZLSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2,7-dimethylimidazo[1,2-a]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{2,7-dimethylimidazo[1,2-a]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 2,7-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): 1.8866161
• LogD (pH = 7.4): 1.9307884
• Log P: 1.931383
• 摩尔折射率: 89.7844 cm^3
• 极化性: 29.472572 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