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

• ChemBase编号: 445249
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: c1(c2nc(no2)Cc2c(OC)cccc2)nc2n(c1)cccc2
• Canonical SMILES: COc1ccccc1Cc1noc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C17H14N4O2/c1-22-14-7-3-2-6-12(14)10-15-19-17(23-20-15)13-11-21-9-5-4-8-16(21)18-13/h2-9,11H,10H2,1H3
• InChIKey: XLSRELIQUCIOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{imidazo[1,2-a]pyridin-2-yl}-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{imidazo[1,2-a]pyridin-2-yl}-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
• 别名: 2-[3-(2-methoxybenzyl)-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): 3.2855642
• LogD (pH = 7.4): 3.3219297
• Log P: 3.3224146
• 摩尔折射率: 97.0916 cm^3
• 极化性: 32.56441 Å^3
• 极化表面积: 65.45 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.9
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 4