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

• ChemBase编号: 485206
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n12c(c(nc1cccc2)C)Cc1nc(no1)C1COCC1
• Canonical SMILES: Cc1nc2n(c1Cc1onc(n1)C1COCC1)cccc2
• InChI: InChI=1S/C15H16N4O2/c1-10-12(19-6-3-2-4-13(19)16-10)8-14-17-15(18-21-14)11-5-7-20-9-11/h2-4,6,11H,5,7-9H2,1H3
• InChIKey: JGVAQLLUQCRPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 2-methyl-3-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}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): 0.68386567
• LogD (pH = 7.4): 1.3703327
• Log P: 1.3943539
• 摩尔折射率: 78.8042 cm^3
• 极化性: 28.80069 Å^3
• 极化表面积: 65.45 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: 0.91
• LOG S: -2.05
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 3