4-benzoyl-3-hydroxy-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 191967
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)O)CCCOC)O)C(=O)c1ccccc1
• Canonical SMILES: COCCCN1C(c2ccc(cc2)O)C(=C(C1=O)O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H21NO5/c1-27-13-5-12-22-18(14-8-10-16(23)11-9-14)17(20(25)21(22)26)19(24)15-6-3-2-4-7-15/h2-4,6-11,18,23,25H,5,12-13H2,1H3
• InChIKey: CAYCZMKHAALMQG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247877
• PubChem CID: 5767995

理论计算性质

• Acid pKa: 6.888771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9447033
• LogD (pH = 7.4): 1.331928
• Log P: 1.962092
• 摩尔折射率: 102.0502 cm^3
• 极化性: 38.708546 Å^3
• 极化表面积: 87.07 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