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

• ChemBase编号: 198843
• 分子式: C28H25NO5
• 平均质量: 455.5018
• 单一同位素质量: 455.17327291
• SMILES: c12c(C(=O)N(C2c2ccc(cc2)OC)CCc2ccc(cc2)OC)oc2c(c1=O)cc(cc2)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(c2ccc(cc2)OC)c2c(C1=O)oc1c(c2=O)cc(cc1)C
• InChI: InChI=1S/C28H25NO5/c1-17-4-13-23-22(16-17)26(30)24-25(19-7-11-21(33-3)12-8-19)29(28(31)27(24)34-23)15-14-18-5-9-20(32-2)10-6-18/h4-13,16,25H,14-15H2,1-3H3
• InChIKey: NGTFBRGVNFDSCX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254753
• PubChem CID: 5154880

理论计算性质

• Acid pKa: 12.381185
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.566326
• LogD (pH = 7.4): 4.566322
• Log P: 4.566326
• 摩尔折射率: 129.6975 cm^3
• 极化性: 49.43556 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