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

• ChemBase编号: 199188
• 分子式: C27H23NO6
• 平均质量: 457.47462
• 单一同位素质量: 457.15253746
• SMILES: c12c(C(=O)N(C2c2ccc(cc2)O)CCc2cc(c(cc2)OC)OC)oc2c(c1=O)cccc2
• Canonical SMILES: COc1cc(CCN2C(=O)c3c(C2c2ccc(cc2)O)c(=O)c2c(o3)cccc2)ccc1OC
• InChI: InChI=1S/C27H23NO6/c1-32-21-12-7-16(15-22(21)33-2)13-14-28-24(17-8-10-18(29)11-9-17)23-25(30)19-5-3-4-6-20(19)34-26(23)27(28)31/h3-12,15,24,29H,13-14H2,1-2H3
• InChIKey: DTMSEZQLPZFLGE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255098
• PubChem CID: 4362080

理论计算性质

• Acid pKa: 9.479754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7492943
• LogD (pH = 7.4): 3.7457612
• Log P: 3.7493396
• 摩尔折射率: 126.6372 cm^3
• 极化性: 48.285694 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