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

• ChemBase编号: 754064
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: c1(c2nc(no2)C2COCC2)n2c(nc1C)cccc2
• Canonical SMILES: Cc1nc2n(c1c1onc(n1)C1COCC1)cccc2
• InChI: InChI=1S/C14H14N4O2/c1-9-12(18-6-3-2-4-11(18)15-9)14-16-13(17-20-14)10-5-7-19-8-10/h2-4,6,10H,5,7-8H2,1H3
• InChIKey: MAYOQUKQVISUMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methylimidazo[1,2-a]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{2-methylimidazo[1,2-a]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 2-methyl-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): 1.3900514
• LogD (pH = 7.4): 1.4310267
• Log P: 1.4315761
• 摩尔折射率: 84.7432 cm^3
• 极化性: 27.712349 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: 1.74
• LOG S: -2.66
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 2