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

• ChemBase编号: 183160
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCc1c([nH]c2c1cc(cc2)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1CCCN1C(=O)c3c(C1=O)cccc3)cc(cc2)OC
• InChI: InChI=1S/C23H22N2O5/c1-3-30-23(28)20-15(18-13-14(29-2)10-11-19(18)24-20)9-6-12-25-21(26)16-7-4-5-8-17(16)22(25)27/h4-5,7-8,10-11,13,24H,3,6,9,12H2,1-2H3
• InChIKey: ZWMKKNPFGJMJBW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239070
• PubChem CID: 1761013

理论计算性质

• Acid pKa: 11.351924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5961783
• LogD (pH = 7.4): 3.5961363
• Log P: 3.5961788
• 摩尔折射率: 112.3812 cm^3
• 极化性: 43.238503 Å^3
• 极化表面积: 88.7 Å^2
• 可自由旋转的化学键: 8
• 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