1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-hydroxyphenyl)amino]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase编号: 221926
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: N1(C(=O)C(=CC1=O)Nc1ccc(cc1)O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)C=C(C1=O)Nc1ccc(cc1)O
• InChI: InChI=1S/C20H20N2O5/c1-26-17-8-3-13(11-18(17)27-2)9-10-22-19(24)12-16(20(22)25)21-14-4-6-15(23)7-5-14/h3-8,11-12,21,23H,9-10H2,1-2H3
• InChIKey: YUAPEMFTBGIJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-hydroxyphenyl)amino]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-hydroxyphenyl)amino]pyrrole-2,5-dione

登记号

• PubChem SID: 164277836
• PubChem CID: 16647964

理论计算性质

• Acid pKa: 10.376844
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8976381
• LogD (pH = 7.4): 1.8971901
• Log P: 1.8976438
• 摩尔折射率: 102.4809 cm^3
• 极化性: 38.082417 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7
• 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