4-acetyl-3-hydroxy-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 192288
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: C1(=C(C(=O)N(C1c1cc(OC)ccc1)Cc1cnccc1)O)C(=O)C
• Canonical SMILES: COc1cccc(c1)C1N(Cc2cccnc2)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C19H18N2O4/c1-12(22)16-17(14-6-3-7-15(9-14)25-2)21(19(24)18(16)23)11-13-5-4-8-20-10-13/h3-10,17,23H,11H2,1-2H3
• InChIKey: RUPSKLXIUSAVHN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248198
• PubChem CID: 3141389

理论计算性质

• Acid pKa: 6.8014016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0806025
• LogD (pH = 7.4): 0.47326088
• Log P: 1.0849608
• 摩尔折射率: 92.8133 cm^3
• 极化性: 35.367554 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5
• 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