1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 192548
• 分子式: C27H34N2O6
• 平均质量: 482.56866
• 单一同位素质量: 482.24168682
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCN(C)C)O)C(=O)c1c(cc(OCC(C)C)cc1)C
• Canonical SMILES: COc1cc(ccc1O)C1N(CCN(C)C)C(=O)C(=C1C(=O)c1ccc(cc1C)OCC(C)C)O
• InChI: InChI=1S/C27H34N2O6/c1-16(2)15-35-19-8-9-20(17(3)13-19)25(31)23-24(18-7-10-21(30)22(14-18)34-6)29(12-11-28(4)5)27(33)26(23)32/h7-10,13-14,16,24,30,32H,11-12,15H2,1-6H3
• InChIKey: KUJODEHOISHKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[2-methyl-4-(2-methylpropoxy)benzoyl]-5H-pyrrol-2-one

登记号

• PubChem SID: 164248458
• PubChem CID: 5735082

理论计算性质

• Acid pKa: 6.7323623
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1541318
• LogD (pH = 7.4): 2.1812482
• Log P: 2.1586359
• 摩尔折射率: 135.8722 cm^3
• 极化性: 51.867405 Å^3
• 极化表面积: 99.54 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