2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-hydroxyphenyl)-7-methyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione

• ChemBase编号: 200650
• 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)O)CCc2cc(c(cc2)OC)OC)oc2c(c1=O)cc(cc2)C
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)c2c(C1c1ccc(cc1)O)c(=O)c1c(o2)ccc(c1)C
• InChI: InChI=1S/C28H25NO6/c1-16-4-10-21-20(14-16)26(31)24-25(18-6-8-19(30)9-7-18)29(28(32)27(24)35-21)13-12-17-5-11-22(33-2)23(15-17)34-3/h4-11,14-15,25,30H,12-13H2,1-3H3
• InChIKey: GXHGDCRNQHXUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-hydroxyphenyl)-7-methyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
• IUPAC传统名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-hydroxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

登记号

• PubChem SID: 164256560
• PubChem CID: 3810467

理论计算性质

• Acid pKa: 9.479755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.262716
• LogD (pH = 7.4): 4.2591825
• Log P: 4.262761
• 摩尔折射率: 131.6784 cm^3
• 极化性: 50.048084 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 6
• 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