3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-(3-methoxypropyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 191989
• 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)O)OC)CCCOC)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)C(=C(C1c1ccc(c(c1)OC)O)C(=O)c1ccc(cc1)OC)O
• InChI: InChI=1S/C23H25NO7/c1-29-12-4-11-24-20(15-7-10-17(25)18(13-15)31-3)19(22(27)23(24)28)21(26)14-5-8-16(30-2)9-6-14/h5-10,13,20,25,27H,4,11-12H2,1-3H3
• InChIKey: DAMPZXMEIMPCOM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247899
• PubChem CID: 5742457

理论计算性质

• Acid pKa: 6.708196
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6206621
• LogD (pH = 7.4): 0.8741217
• Log P: 1.6467495
• 摩尔折射率: 114.9766 cm^3
• 极化性: 43.779705 Å^3
• 极化表面积: 105.53 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