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

• ChemBase编号: 73821
• 分子式: C12H11N3O3
• 平均质量: 245.23404
• 单一同位素质量: 245.08004123
• SMILES: o1nc2c(n1)c1c(n(c(c1C(=O)C)C)OC)cc2
• Canonical SMILES: COn1c(C)c(c2c1ccc1c2non1)C(=O)C
• InChI: InChI=1S/C12H11N3O3/c1-6-10(7(2)16)11-9(15(6)17-3)5-4-8-12(11)14-18-13-8/h4-5H,1-3H3
• InChIKey: LLPFLKKMWXCXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-8-yl}ethan-1-one
• IUPAC传统名: 1-{6-methoxy-7-methyl-[1,2,5]oxadiazolo[3,4-e]indol-8-yl}ethanone
• 别名: 1-(6-Methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-8-yl)ethan-1-one; 1-(6-Methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-8-yl)-1-oxoethane; 8-Acetyl-6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole

登记号

• MDL号: MFCD00168586
• PubChem SID: 162038740
• PubChem CID: 657659

理论计算性质

• Acid pKa: 15.382401
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.884895
• LogD (pH = 7.4): 0.884895
• Log P: 0.884895
• 摩尔折射率: 66.4314 cm^3
• 极化性: 26.211742 Å^3
• 极化表面积: 70.15 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: 201-203°C

安全信息

• 保存注意事项: Irritant