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

• ChemBase编号: 192958
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCCOC)O)C(=O)c1ccc(cc1)C
• Canonical SMILES: COCCCN1C(c2ccc(c(c2)OC)O)C(=C(C1=O)O)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25NO6/c1-14-5-7-15(8-6-14)21(26)19-20(16-9-10-17(25)18(13-16)30-3)24(11-4-12-29-2)23(28)22(19)27/h5-10,13,20,25,27H,4,11-12H2,1-3H3
• InChIKey: SHDXRPFOIJCMMZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248868
• PubChem CID: 5767774

理论计算性质

• Acid pKa: 6.8523383
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2989655
• LogD (pH = 7.4): 1.6612824
• Log P: 2.3178422
• 摩尔折射率: 113.5546 cm^3
• 极化性: 43.00362 Å^3
• 极化表面积: 96.3 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