2-(5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 407476
• 分子式: C13H9N5OS
• 平均质量: 283.30846
• 单一同位素质量: 283.05278093
• SMILES: c12nc(cn1ccs2)Cc1nc(no1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C13H9N5OS/c1-2-4-14-10(3-1)12-16-11(19-17-12)7-9-8-18-5-6-20-13(18)15-9/h1-6,8H,7H2
• InChIKey: MTAFCQPUAWWKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 6-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5946534
• LogD (pH = 7.4): 2.6106386
• Log P: 2.6108465
• 摩尔折射率: 95.8013 cm^3
• 极化性: 27.869228 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: 1.29
• LOG S: -2.37
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 3