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

• ChemBase编号: 191528
• 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)CCCO)O)C(=O)C
• Canonical SMILES: OCCCN1C(c2ccc(c(c2)OC)OC)C(=C(C1=O)O)C(=O)C
• InChI: InChI=1S/C17H21NO6/c1-10(20)14-15(18(7-4-8-19)17(22)16(14)21)11-5-6-12(23-2)13(9-11)24-3/h5-6,9,15,19,21H,4,7-8H2,1-3H3
• InChIKey: OBNOKSXNVHPTQN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247438
• PubChem CID: 3358643

理论计算性质

• Acid pKa: 6.8747544
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13537462
• LogD (pH = 7.4): -0.75564545
• Log P: -0.11742519
• 摩尔折射率: 87.9785 cm^3
• 极化性: 33.55681 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