2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione

• ChemBase编号: 200784
• 分子式: C28H25NO6
• 平均质量: 471.5012
• 单一同位素质量: 471.16818753
• SMILES: c12c(C(=O)N(C2c2ccc(cc2)OC)CCc2cc(c(cc2)OC)OC)oc2c(c1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2ccc(c(c2)OC)OC)C(=O)c2c1c(=O)c1c(o2)cccc1
• InChI: InChI=1S/C28H25NO6/c1-32-19-11-9-18(10-12-19)25-24-26(30)20-6-4-5-7-21(20)35-27(24)28(31)29(25)15-14-17-8-13-22(33-2)23(16-17)34-3/h4-13,16,25H,14-15H2,1-3H3
• InChIKey: DYGYTVPXJJZPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
• IUPAC传统名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

登记号

• PubChem SID: 164256694
• PubChem CID: 3719966

理论计算性质

• Acid pKa: 12.3808365
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8952336
• LogD (pH = 7.4): 3.895229
• Log P: 3.8952336
• 摩尔折射率: 131.1195 cm^3
• 极化性: 50.195923 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 7
• 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