3-hydroxy-1-(2-hydroxyethyl)-4-(4-methoxybenzoyl)-5-phenyl-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 192864
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: C1(=C(C(=O)N(C1c1ccccc1)CCO)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: OCCN1C(=O)C(=C(C1c1ccccc1)C(=O)c1ccc(cc1)OC)O
• InChI: InChI=1S/C20H19NO5/c1-26-15-9-7-14(8-10-15)18(23)16-17(13-5-3-2-4-6-13)21(11-12-22)20(25)19(16)24/h2-10,17,22,24H,11-12H2,1H3
• InChIKey: ZQIXYJNISDXMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-hydroxyethyl)-4-(4-methoxybenzoyl)-5-phenyl-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 3-hydroxy-1-(2-hydroxyethyl)-4-(4-methoxybenzoyl)-5-phenyl-5H-pyrrol-2-one

登记号

• PubChem SID: 164248774
• PubChem CID: 5914469

理论计算性质

• Acid pKa: 6.8327975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3851764
• LogD (pH = 7.4): 0.73406047
• Log P: 1.4048998
• 摩尔折射率: 96.9159 cm^3
• 极化性: 36.87007 Å^3
• 极化表面积: 87.07 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