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

• ChemBase编号: 191895
• 分子式: C25H21NO5
• 平均质量: 415.43794
• 单一同位素质量: 415.14197278
• SMILES: C1(=C(C(=O)N(C1c1ccccc1)c1ccc(cc1)OC)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C1=C(O)C(=O)N(C1c1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C25H21NO5/c1-30-19-12-8-17(9-13-19)23(27)21-22(16-6-4-3-5-7-16)26(25(29)24(21)28)18-10-14-20(31-2)15-11-18/h3-15,22,28H,1-2H3
• InChIKey: RSFYKLYMOGJHHY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247805
• PubChem CID: 16397753

理论计算性质

• Acid pKa: 4.3397274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.407822
• LogD (pH = 7.4): 0.66156334
• Log P: 3.595289
• 摩尔折射率: 116.8644 cm^3
• 极化性: 44.649788 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 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