4-(5-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine

• ChemBase编号: 264879
• 分子式: C16H11N5O2S
• 平均质量: 337.35584
• 单一同位素质量: 337.06334562
• SMILES: n1c(noc1CSc1oc(nn1)c1ccncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CSc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C16H11N5O2S/c1-2-4-11(5-3-1)14-18-13(23-21-14)10-24-16-20-19-15(22-16)12-6-8-17-9-7-12/h1-9H,10H2
• InChIKey: HNTUWEZDVRVSFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine
• IUPAC传统名: 4-(5-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine
• 别名: 4-(5-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine

登记号

• MDL号: MFCD09295617
• PubChem SID: 164320789
• PubChem CID: 17408143

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7780795
• LogD (pH = 7.4): 2.7784503
• Log P: 2.7784548
• 摩尔折射率: 112.2749 cm^3
• 极化性: 34.738964 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 134 - 136°C
• 疏水性(logP): 1.244

产品相关信息

• 纯度: 95%