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

• ChemBase编号: 198720
• 分子式: C27H23NO5
• 平均质量: 441.47522
• 单一同位素质量: 441.15762284
• SMILES: c12c(C(=O)N(C2c2ccc(cc2)O)CCc2ccc(cc2)OC)oc2c(c1=O)cc(cc2)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1ccc(cc1)O)c(=O)c1c(o2)ccc(c1)C
• InChI: InChI=1S/C27H23NO5/c1-16-3-12-22-21(15-16)25(30)23-24(18-6-8-19(29)9-7-18)28(27(31)26(23)33-22)14-13-17-4-10-20(32-2)11-5-17/h3-12,15,24,29H,13-14H2,1-2H3
• InChIKey: JKSMWEKWIWVMGX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254630
• PubChem CID: 3717829

理论计算性质

• Acid pKa: 9.479755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.420387
• LogD (pH = 7.4): 4.416854
• Log P: 4.420432
• 摩尔折射率: 125.2152 cm^3
• 极化性: 47.522823 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 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