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

• ChemBase编号: 199326
• 分子式: C28H25NO6
• 平均质量: 471.5012
• 单一同位素质量: 471.16818753
• SMILES: c12c(C(=O)N(C1c1cc(OC)ccc1)CCc1cc(c(cc1)OC)OC)oc1c(c2=O)cccc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2ccc(c(c2)OC)OC)C(=O)c2c1c(=O)c1c(o2)cccc1
• InChI: InChI=1S/C28H25NO6/c1-32-19-8-6-7-18(16-19)25-24-26(30)20-9-4-5-10-21(20)35-27(24)28(31)29(25)14-13-17-11-12-22(33-2)23(15-17)34-3/h4-12,15-16,25H,13-14H2,1-3H3
• InChIKey: KSRPUAAJQLBSJX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255236
• PubChem CID: 3380088

理论计算性质

• Acid pKa: 12.246864
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8952336
• LogD (pH = 7.4): 3.8952274
• Log P: 3.8952336
• 摩尔折射率: 131.1195 cm^3
• 极化性: 50.195957 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