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

• ChemBase编号: 190900
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCOC)O)C(=O)c1ccccc1
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1ccc(c(c1)OC)O)C(=O)c1ccccc1)O
• InChI: InChI=1S/C21H21NO6/c1-27-11-10-22-18(14-8-9-15(23)16(12-14)28-2)17(20(25)21(22)26)19(24)13-6-4-3-5-7-13/h3-9,12,18,23,25H,10-11H2,1-2H3
• InChIKey: DSFWTCMODNXPRT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246810
• PubChem CID: 5291523

理论计算性质

• Acid pKa: 6.7388797
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7201065
• LogD (pH = 7.4): 0.9971502
• Log P: 1.744461
• 摩尔折射率: 103.648 cm^3
• 极化性: 39.407444 Å^3
• 极化表面积: 96.3 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