5-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 770494
• 分子式: C14H13ClN4O2
• 平均质量: 304.73162
• 单一同位素质量: 304.07270336
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)c1nc(no1)C1COCC1
• Canonical SMILES: Clc1ccc2n(c1)c(c1onc(n1)C1COCC1)c(n2)C
• InChI: InChI=1S/C14H13ClN4O2/c1-8-12(19-6-10(15)2-3-11(19)16-8)14-17-13(18-21-14)9-4-5-20-7-9/h2-3,6,9H,4-5,7H2,1H3
• InChIKey: DGNANYBYFYEYMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 6-chloro-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): 1.9570897
• LogD (pH = 7.4): 1.9952543
• Log P: 1.9957643
• 摩尔折射率: 89.548 cm^3
• 极化性: 29.634684 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: 2.39
• LOG S: -3.46
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 2