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

• ChemBase编号: 190434
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)C)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C1=C(O)C(=O)N(C1c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C21H21NO6/c1-22-18(13-7-10-15(27-3)16(11-13)28-4)17(20(24)21(22)25)19(23)12-5-8-14(26-2)9-6-12/h5-11,18,24H,1-4H3
• InChIKey: YUEAVIYEKBMTHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246344
• PubChem CID: 5812724

理论计算性质

• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 6.6757193
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7516143
• LogD (pH = 7.4): 0.980993
• Log P: 1.7796594
• 摩尔折射率: 103.55 cm^3
• 极化性: 39.460644 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds