5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 192751
• 分子式: C26H32N2O6
• 平均质量: 468.54208
• 单一同位素质量: 468.22603675
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCCN(C)C)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)C1=C(O)C(=O)N(C1c1ccc(c(c1)OC)OC)CCCN(C)C
• InChI: InChI=1S/C26H32N2O6/c1-16-14-18(9-10-19(16)32-4)24(29)22-23(17-8-11-20(33-5)21(15-17)34-6)28(26(31)25(22)30)13-7-12-27(2)3/h8-11,14-15,23,30H,7,12-13H2,1-6H3
• InChIKey: POENTLPUUYNABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-5H-pyrrol-2-one

登记号

• PubChem SID: 164248661
• PubChem CID: 5735109

理论计算性质

• Acid pKa: 6.8912077
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.57072854
• LogD (pH = 7.4): 0.5688544
• Log P: 0.5834869
• 摩尔折射率: 131.4757 cm^3
• 极化性: 50.099815 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 10
• 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