3-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-1H-indol-5-yl 3,4,5-trimethoxybenzoate

• ChemBase编号: 202784
• 分子式: C28H24N2O7
• 平均质量: 500.49936
• 单一同位素质量: 500.15835112
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c2c([nH]c1)ccc(OC(=O)c1cc(c(c(c1)OC)OC)OC)c2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)c(CCN1C(=O)c3c(C1=O)cccc3)c[nH]2
• InChI: InChI=1S/C28H24N2O7/c1-34-23-12-17(13-24(35-2)25(23)36-3)28(33)37-18-8-9-22-21(14-18)16(15-29-22)10-11-30-26(31)19-6-4-5-7-20(19)27(30)32/h4-9,12-15,29H,10-11H2,1-3H3
• InChIKey: HSPGSMISMDMACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-1H-indol-5-yl 3,4,5-trimethoxybenzoate
• IUPAC传统名: 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl 3,4,5-trimethoxybenzoate

登记号

• PubChem SID: 164258694
• PubChem CID: 1269008

理论计算性质

• Acid pKa: 16.222244
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2174172
• LogD (pH = 7.4): 4.2174172
• Log P: 4.2174172
• 摩尔折射率: 135.8581 cm^3
• 极化性: 52.323 Å^3
• 极化表面积: 107.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds