4-benzoyl-3-hydroxy-5-(2-methoxyphenyl)-1-(2-phenylethyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 192328
• 分子式: C26H23NO4
• 平均质量: 413.46512
• 单一同位素质量: 413.16270822
• SMILES: C1(=C(C(=O)N(C1c1c(OC)cccc1)CCc1ccccc1)O)C(=O)c1ccccc1
• Canonical SMILES: COc1ccccc1C1C(=C(C(=O)N1CCc1ccccc1)O)C(=O)c1ccccc1
• InChI: InChI=1S/C26H23NO4/c1-31-21-15-9-8-14-20(21)23-22(24(28)19-12-6-3-7-13-19)25(29)26(30)27(23)17-16-18-10-4-2-5-11-18/h2-15,23,29H,16-17H2,1H3
• InChIKey: RBCUJXNEDHGTOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzoyl-3-hydroxy-5-(2-methoxyphenyl)-1-(2-phenylethyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 4-benzoyl-3-hydroxy-5-(2-methoxyphenyl)-1-(2-phenylethyl)-5H-pyrrol-2-one

登记号

• PubChem SID: 164248238
• PubChem CID: 5729566

理论计算性质

• Acid pKa: 6.9955997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.094483
• LogD (pH = 7.4): 3.5597684
• Log P: 4.108136
• 摩尔折射率: 119.9912 cm^3
• 极化性: 45.83236 Å^3
• 极化表面积: 66.84 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