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

• ChemBase编号: 443072
• 分子式: C14H11N5OS
• 平均质量: 297.33504
• 单一同位素质量: 297.068431
• SMILES: c1(c2nc(on2)Cc2nc(sc2)C)nc2n(c1)cccc2
• Canonical SMILES: Cc1scc(n1)Cc1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C14H11N5OS/c1-9-15-10(8-21-9)6-13-17-14(18-20-13)11-7-19-5-3-2-4-12(19)16-11/h2-5,7-8H,6H2,1H3
• InChIKey: VYXLCTOGNDZYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazole
• 别名: 2-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-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): 2.646891
• LogD (pH = 7.4): 2.697112
• Log P: 2.6977906
• 摩尔折射率: 90.0313 cm^3
• 极化性: 29.61444 Å^3
• 极化表面积: 69.11 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: 2.48
• LOG S: -3.49
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 3