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

• ChemBase编号: 198846
• 分子式: C28H25NO7
• 平均质量: 487.5006
• 单一同位素质量: 487.16310215
• SMILES: c12c(C(=O)N(C1c1cc(c(cc1)O)OC)CCc1cc(c(cc1)OC)OC)oc1c(c2=O)cccc1
• Canonical SMILES: COc1cc(CCN2C(=O)c3c(C2c2ccc(c(c2)OC)O)c(=O)c2c(o3)cccc2)ccc1OC
• InChI: InChI=1S/C28H25NO7/c1-33-21-11-8-16(14-23(21)35-3)12-13-29-25(17-9-10-19(30)22(15-17)34-2)24-26(31)18-6-4-5-7-20(18)36-27(24)28(29)32/h4-11,14-15,25,30H,12-13H2,1-3H3
• InChIKey: FHWABJAFXIDSEL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254756
• PubChem CID: 3815736

理论计算性质

• Acid pKa: 9.917198
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5916517
• LogD (pH = 7.4): 3.590359
• Log P: 3.5916684
• 摩尔折射率: 133.1004 cm^3
• 极化性: 50.816948 Å^3
• 极化表面积: 94.53 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