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

• ChemBase编号: 86314
• 分子式: C18H14N4O3S
• 平均质量: 366.39376
• 单一同位素质量: 366.07866133
• SMILES: n1c(c2c(onc2c2ccccc2)C)onc1CSc1[n+](cccc1)[O-]
• Canonical SMILES: [O-][n+]1ccccc1SCc1noc(n1)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C18H14N4O3S/c1-12-16(17(21-24-12)13-7-3-2-4-8-13)18-19-14(20-25-18)11-26-15-9-5-6-10-22(15)23/h2-10H,11H2,1H3
• InChIKey: VCTKARMMKDFQLX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01934723
• PubChem SID: 162073430
• PubChem CID: 2798442

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.96052
• LogD (pH = 7.4): 2.960522
• Log P: 2.960522
• 摩尔折射率: 110.9158 cm^3
• 极化性: 38.502834 Å^3
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true