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

• ChemBase编号: 199912
• 分子式: C28H25NO5
• 平均质量: 455.5018
• 单一同位素质量: 455.17327291
• SMILES: c12c(C(=O)N(C2c2ccccc2)CCc2cc(c(cc2)OC)OC)oc2c(c1=O)cc(cc2)C
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)c2c(C1c1ccccc1)c(=O)c1c(o2)ccc(c1)C
• InChI: InChI=1S/C28H25NO5/c1-17-9-11-21-20(15-17)26(30)24-25(19-7-5-4-6-8-19)29(28(31)27(24)34-21)14-13-18-10-12-22(32-2)23(16-18)33-3/h4-12,15-16,25H,13-14H2,1-3H3
• InChIKey: RYFAAPIGZQAAKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255822
• PubChem CID: 3740846

理论计算性质

• Acid pKa: 12.430264
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.566326
• LogD (pH = 7.4): 4.5663223
• Log P: 4.566326
• 摩尔折射率: 129.6975 cm^3
• 极化性: 49.437515 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