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

• ChemBase编号: 201048
• 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(O)ccc1)CCc1ccc(cc1)OC)oc1c(c2=O)cc(c(c1)C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(c2cccc(c2)O)c2c(C1=O)oc1c(c2=O)cc(c(c1)C)C
• InChI: InChI=1S/C28H25NO5/c1-16-13-22-23(14-17(16)2)34-27-24(26(22)31)25(19-5-4-6-20(30)15-19)29(28(27)32)12-11-18-7-9-21(33-3)10-8-18/h4-10,13-15,25,30H,11-12H2,1-3H3
• InChIKey: NWEWTPVKICVJQV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256958
• PubChem CID: 5214076

理论计算性质

• Acid pKa: 9.387337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.933798
• LogD (pH = 7.4): 4.9294314
• Log P: 4.9338536
• 摩尔折射率: 130.2564 cm^3
• 极化性: 49.286903 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