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

• ChemBase编号: 407441
• 分子式: C15H13N5OS
• 平均质量: 311.36162
• 单一同位素质量: 311.08408106
• SMILES: c1(c2nc(on2)CCc2c(ncs2)C)nc2n(c1)cccc2
• Canonical SMILES: Cc1ncsc1CCc1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C15H13N5OS/c1-10-12(22-9-16-10)5-6-14-18-15(19-21-14)11-8-20-7-3-2-4-13(20)17-11/h2-4,7-9H,5-6H2,1H3
• InChIKey: WPCLMKXDMDVOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazole
• 别名: 2-{5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-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): 2.8164182
• LogD (pH = 7.4): 2.8666956
• Log P: 2.867375
• 摩尔折射率: 95.0932 cm^3
• 极化性: 31.370634 Å^3
• 极化表面积: 69.11 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: 2.7
• LOG S: -3.78
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 4