8-acetyl-6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-3-ium-3-olate

• ChemBase编号: 81686
• 分子式: C12H11N3O4
• 平均质量: 261.23344
• 单一同位素质量: 261.07495585
• SMILES: o1[n+](c2c(n1)c1c(n(c(c1C(=O)C)C)OC)cc2)[O-]
• Canonical SMILES: COn1c(C)c(c2c1ccc1c2no[n+]1[O-])C(=O)C
• InChI: InChI=1S/C12H11N3O4/c1-6-10(7(2)16)11-8(14(6)18-3)4-5-9-12(11)13-19-15(9)17/h4-5H,1-3H3
• InChIKey: YIWFQUFHCCZEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-3-ium-3-olate
• IUPAC传统名: 8-acetyl-6-methoxy-7-methyl-[1,2,5]oxadiazolo[3,4-e]indol-3-ium-3-olate
• 别名: 1-(6-Methoxy-7-methyl-3-oxido-6H-[1,2,5]oxadiazolo[3,4-e]indol-8-yl)ethan-1-one; 8-Acetyl-6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole 3-oxide

登记号

• MDL号: MFCD00476678
• PubChem SID: 162068805
• PubChem CID: 540830

理论计算性质

• Acid pKa: 15.379592
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4931
• LogD (pH = 7.4): 0.4931
• Log P: 0.4931
• 摩尔折射率: 89.7318 cm^3
• 极化性: 26.71033 Å^3
• 极化表面积: 82.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 199-200°C

安全信息

• 保存注意事项: Irritant