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

• ChemBase编号: 190454
• 分子式: C22H23NO7
• 平均质量: 413.42052
• 单一同位素质量: 413.14745208
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCO)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: OCCN1C(c2ccc(c(c2)OC)OC)C(=C(C1=O)O)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C22H23NO7/c1-28-15-7-4-13(5-8-15)20(25)18-19(23(10-11-24)22(27)21(18)26)14-6-9-16(29-2)17(12-14)30-3/h4-9,12,19,24,26H,10-11H2,1-3H3
• InChIKey: VHLUVHVBYMDJFH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246364
• PubChem CID: 5729378

理论计算性质

• Acid pKa: 6.649618
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0598329
• LogD (pH = 7.4): 0.26887083
• Log P: 1.0895573
• 摩尔折射率: 109.8423 cm^3
• 极化性: 41.945366 Å^3
• 极化表面积: 105.53 Å^2
• 可自由旋转的化学键: 8
• 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