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

• ChemBase编号: 192499
• 分子式: C23H25NO7
• 平均质量: 427.4471
• 单一同位素质量: 427.16310215
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCOC)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COCCN1C(c2ccc(c(c2)OC)OC)C(=C(C1=O)O)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C23H25NO7/c1-28-12-11-24-20(15-7-10-17(30-3)18(13-15)31-4)19(22(26)23(24)27)21(25)14-5-8-16(29-2)9-6-14/h5-10,13,20,26H,11-12H2,1-4H3
• InChIKey: FHWAVXZREVXMDN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248409
• PubChem CID: 5767975

理论计算性质

• Acid pKa: 6.694288
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7057767
• LogD (pH = 7.4): 0.94955623
• Log P: 1.7326838
• 摩尔折射率: 114.5935 cm^3
• 极化性: 43.84934 Å^3
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 9
• 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