1-{6-hydroxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-8-yl}ethan-1-one

• ChemBase编号: 73730
• 分子式: C11H9N3O3
• 平均质量: 231.20746
• 单一同位素质量: 231.06439116
• SMILES: o1nc2c(n1)c1c(n(c(c1C(=O)C)C)O)cc2
• Canonical SMILES: CC(=O)c1c(C)n(c2c1c1nonc1cc2)O
• InChI: InChI=1S/C11H9N3O3/c1-5-9(6(2)15)10-8(14(5)16)4-3-7-11(10)13-17-12-7/h3-4,16H,1-2H3
• InChIKey: YEOVCYIWTIZJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-8-yl}ethan-1-one
• IUPAC传统名: 1-{6-hydroxy-7-methyl-[1,2,5]oxadiazolo[3,4-e]indol-8-yl}ethanone
• 别名: 8-Acetyl-7-methyl-6H-1,2,5-oxadiazolo[3,4-e]indol-6-ol

登记号

• MDL号: MFCD00168579
• PubChem SID: 162038649
• PubChem CID: 703708

理论计算性质

• Acid pKa: 11.593729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5069339
• LogD (pH = 7.4): 0.5069066
• Log P: 0.5069343
• 摩尔折射率: 61.9491 cm^3
• 极化性: 24.299469 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 301-303°C

安全信息

• 保存注意事项: Irritant