ethyl 3-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-5-methoxy-1H-indole-2-carboxylate

• ChemBase编号: 58990
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: c1(ccc2[nH]c(c(c2c1)CCN1C(=O)c2c(C1=O)cccc2)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1CCN1C(=O)c3c(C1=O)cccc3)cc(cc2)OC
• InChI: InChI=1S/C22H20N2O5/c1-3-29-22(27)19-14(17-12-13(28-2)8-9-18(17)23-19)10-11-24-20(25)15-6-4-5-7-16(15)21(24)26/h4-9,12,23H,3,10-11H2,1-2H3
• InChIKey: AGZWJQDJMAWCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-5-methoxy-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-methoxy-1H-indole-2-carboxylate
• 别名: Ethyl 3-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-5-methoxy-1H-indole-2-carboxylate

登记号

• MDL号: MFCD00344429
• PubChem SID: 162063753
• PubChem CID: 1416485

理论计算性质

• Acid pKa: 11.3378935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1516097
• LogD (pH = 7.4): 3.1515663
• Log P: 3.1516101
• 摩尔折射率: 107.7802 cm^3
• 极化性: 41.39933 Å^3
• 极化表面积: 88.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false