ethyl 6-bromo-9-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-2H,3H,7H-[1,4]dioxino[2,3-e]indole-8-carboxylate

• ChemBase编号: 181604
• 分子式: C23H19BrN2O6
• 平均质量: 499.31076
• 单一同位素质量: 498.04264834
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c2c([nH]c1C(=O)OCC)c(cc1c2OCCO1)Br
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1CCN1C(=O)c3c(C1=O)cccc3)c1OCCOc1cc2Br
• InChI: InChI=1S/C23H19BrN2O6/c1-2-30-23(29)18-14(7-8-26-21(27)12-5-3-4-6-13(12)22(26)28)17-19(25-18)15(24)11-16-20(17)32-10-9-31-16/h3-6,11,25H,2,7-10H2,1H3
• InChIKey: MEWKUGORKBMKJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-bromo-9-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-2H,3H,7H-[1,4]dioxino[2,3-e]indole-8-carboxylate
• IUPAC传统名: ethyl 6-bromo-9-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2H,3H,7H-[1,4]dioxino[2,3-e]indole-8-carboxylate

登记号

• PubChem SID: 164237514
• PubChem CID: 1761731

理论计算性质

• Acid pKa: 10.712078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5911644
• LogD (pH = 7.4): 3.590981
• Log P: 3.5911665
• 摩尔折射率: 119.8972 cm^3
• 极化性: 46.05045 Å^3
• 极化表面积: 97.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds