ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate

• ChemBase编号: 71054
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3ccc2)CCCCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCCn1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C20H21NO4/c1-2-25-17(22)12-4-3-5-13-21-19(23)15-10-6-8-14-9-7-11-16(18(14)15)20(21)24/h6-11H,2-5,12-13H2,1H3
• InChIKey: LKTNERYONFVSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate; ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate
• IUPAC传统名: ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate; ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate
• 别名: Ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]-trideca-1(13),5,7,9,11- pentaen-3-yl}hexanoate; ethyl 6-{2,4-dioxo-3- azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11- pentaen-3-yl}hexanoate

登记号

• MDL号: MFCD00376486
• PubChem SID: 162036760
• PubChem CID: 2834390

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3020725
• LogD (pH = 7.4): 3.3020725
• Log P: 3.3020725
• 摩尔折射率: 94.9204 cm^3
• 极化性: 37.12972 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 88 - 90 °C; 88-90°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >97%; >99%