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

• ChemBase编号: 430620
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(c2nc(no2)CC2OCCC2)nc2n(c1)ccc(c2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)c1onc(n1)CC1CCCO1
• InChI: InChI=1S/C15H16N4O2/c1-10-4-5-19-9-12(16-14(19)7-10)15-17-13(18-21-15)8-11-3-2-6-20-11/h4-5,7,9,11H,2-3,6,8H2,1H3
• InChIKey: PYNIHZMGSXTTSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{7-methylimidazo[1,2-a]pyridin-2-yl}-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{7-methylimidazo[1,2-a]pyridin-2-yl}-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
• 别名: 7-methyl-2-[3-(tetrahydro-2-furanylmethyl)-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): 2.569877
• LogD (pH = 7.4): 2.608664
• Log P: 2.6091828
• 摩尔折射率: 89.3117 cm^3
• 极化性: 29.563559 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: 1.64
• LOG S: -2.68
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 3