1-(4-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione

• ChemBase编号: 201513
• 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)O)CCc2ccc(cc2)OC)oc2c(c1=O)cc(c(c2)C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(c2ccc(cc2)O)c2c(C1=O)oc1c(c2=O)cc(c(c1)C)C
• InChI: InChI=1S/C28H25NO5/c1-16-14-22-23(15-17(16)2)34-27-24(26(22)31)25(19-6-8-20(30)9-7-19)29(28(27)32)13-12-18-4-10-21(33-3)11-5-18/h4-11,14-15,25,30H,12-13H2,1-3H3
• InChIKey: MYTYRFJTVBWBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
• IUPAC传统名: 1-(4-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

登记号

• PubChem SID: 164257423
• PubChem CID: 4325637

理论计算性质

• Acid pKa: 9.47977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9338083
• LogD (pH = 7.4): 4.9302754
• Log P: 4.9338536
• 摩尔折射率: 130.2564 cm^3
• 极化性: 49.286865 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