2-({[5-(dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)pyridin-1-ium-1-olate

• ChemBase编号: 85931
• 分子式: C13H12N4O3S
• 平均质量: 304.32438
• 单一同位素质量: 304.06301126
• SMILES: n1c(c2c(onc2C)C)onc1CSc1cccc[n+]1[O-]
• Canonical SMILES: Cc1onc(c1c1onc(n1)CSc1cccc[n+]1[O-])C
• InChI: InChI=1S/C13H12N4O3S/c1-8-12(9(2)19-15-8)13-14-10(16-20-13)7-21-11-5-3-4-6-17(11)18/h3-6H,7H2,1-2H3
• InChIKey: HUQCMNBEGSOEJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)pyridin-1-ium-1-olate
• IUPAC传统名: 2-({[5-(dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)pyridin-1-ium-1-olate
• 别名: 2-({[5-(3,5-dimethylisoxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}thio)pyridinium-1-olate

登记号

• MDL号: MFCD00108522
• PubChem SID: 162073047
• PubChem CID: 2796819

理论计算性质

• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1171718
• LogD (pH = 7.4): 1.1171821
• Log P: 1.1171824
• 摩尔折射率: 90.7431 cm^3
• 极化性: 29.391968 Å^3