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

• ChemBase编号: 191533
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: C1(=C(C(=O)N(C1c1c(ccc(c1)OC)OC)Cc1cnccc1)O)C(=O)C
• Canonical SMILES: COc1ccc(c(c1)C1C(=C(C(=O)N1Cc1cccnc1)O)C(=O)C)OC
• InChI: InChI=1S/C20H20N2O5/c1-12(23)17-18(15-9-14(26-2)6-7-16(15)27-3)22(20(25)19(17)24)11-13-5-4-8-21-10-13/h4-10,18,24H,11H2,1-3H3
• InChIKey: RJAZDYVCKDXATO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247443
• PubChem CID: 645321

理论计算性质

• Acid pKa: 6.697909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9169763
• LogD (pH = 7.4): 0.22963487
• Log P: 0.9109412
• 摩尔折射率: 99.2765 cm^3
• 极化性: 37.901257 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 6
• 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