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

• ChemBase编号: 191798
• 分子式: C23H22N2O6
• 平均质量: 422.43058
• 单一同位素质量: 422.14778643
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c([nH]c2c1cc(cc2)OCCO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1CCN1C(=O)c3c(C1=O)cccc3)cc(cc2)OCCO
• InChI: InChI=1S/C23H22N2O6/c1-2-30-23(29)20-15(18-13-14(31-12-11-26)7-8-19(18)24-20)9-10-25-21(27)16-5-3-4-6-17(16)22(25)28/h3-8,13,24,26H,2,9-12H2,1H3
• InChIKey: FLRUXRVHPWOYPX-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-(2-hydroxyethoxy)-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-(2-hydroxyethoxy)-1H-indole-2-carboxylate

登记号

• PubChem SID: 164247708
• PubChem CID: 3588436

理论计算性质

• Acid pKa: 11.325939
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4615076
• LogD (pH = 7.4): 2.461463
• Log P: 2.4615083
• 摩尔折射率: 114.0725 cm^3
• 极化性: 43.874683 Å^3
• 极化表面积: 108.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds