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

• ChemBase编号: 199219
• 分子式: C28H25NO5
• 平均质量: 455.5018
• 单一同位素质量: 455.17327291
• SMILES: c12c(C(=O)N(C1c1cc(OC)ccc1)CCc1ccc(cc1)OC)oc1c(c2=O)cc(cc1)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1cccc(c1)OC)c(=O)c1c(o2)ccc(c1)C
• InChI: InChI=1S/C28H25NO5/c1-17-7-12-23-22(15-17)26(30)24-25(19-5-4-6-21(16-19)33-3)29(28(31)27(24)34-23)14-13-18-8-10-20(32-2)11-9-18/h4-12,15-16,25H,13-14H2,1-3H3
• InChIKey: DEGUEXMACWPDFF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255129
• PubChem CID: 3763707

理论计算性质

• Acid pKa: 12.247212
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.566326
• LogD (pH = 7.4): 4.56632
• Log P: 4.566326
• 摩尔折射率: 129.6975 cm^3
• 极化性: 49.435596 Å^3
• 极化表面积: 65.07 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