4-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 191826
• 分子式: C17H21NO6
• 平均质量: 335.35174
• 单一同位素质量: 335.1368874
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCOC)O)C(=O)C
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1ccc(c(c1)OC)OC)C(=O)C)O
• InChI: InChI=1S/C17H21NO6/c1-10(19)14-15(18(7-8-22-2)17(21)16(14)20)11-5-6-12(23-3)13(9-11)24-4/h5-6,9,15,20H,7-8H2,1-4H3
• InChIKey: PRCHFZRFFXGVHA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247736
• PubChem CID: 652689

理论计算性质

• Acid pKa: 6.864516
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4473768
• LogD (pH = 7.4): -0.18037184
• Log P: 0.46574157
• 摩尔折射率: 87.8643 cm^3
• 极化性: 33.626312 Å^3
• 极化表面积: 85.3 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