ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate

• ChemBase编号: 71053
• 分子式: C18H17NO4
• 平均质量: 311.33188
• 单一同位素质量: 311.11575803
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3ccc2)CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCn1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C18H17NO4/c1-2-23-15(20)10-5-11-19-17(21)13-8-3-6-12-7-4-9-14(16(12)13)18(19)22/h3-4,6-9H,2,5,10-11H2,1H3
• InChIKey: GPSQYFSWXQQJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate; ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate
• IUPAC传统名: ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate; ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate
• 别名: ethyl 4-{2,4-dioxo-3- azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11- pentaen-3-yl}butanoate; Ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]-trideca-1(13),5,7,9,11- pentaen-3-yl}butanoate

登记号

• CAS号: 150705-10-5
• MDL号: MFCD00392161
• PubChem SID: 162036759
• PubChem CID: 3142998

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.412935
• LogD (pH = 7.4): 2.412935
• Log P: 2.412935
• 摩尔折射率: 85.7184 cm^3
• 极化性: 33.447803 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 91 - 92 °C; 91-92°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%