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

• ChemBase编号: 192335
• 分子式: C24H28N2O6
• 平均质量: 440.48892
• 单一同位素质量: 440.19473663
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCN(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)O)CCN(C)C
• InChI: InChI=1S/C24H28N2O6/c1-14-12-16(7-9-18(14)31-4)22(28)20-21(15-6-8-17(27)19(13-15)32-5)26(11-10-25(2)3)24(30)23(20)29/h6-9,12-13,21,27,29H,10-11H2,1-5H3
• InChIKey: FALLPRYNWDEPJE-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-(4-methoxy-3-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-5H-pyrrol-2-one

登记号

• PubChem SID: 164248245
• PubChem CID: 5768331

理论计算性质

• Acid pKa: 6.776458
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.08861159
• LogD (pH = 7.4): 0.9751693
• Log P: 0.9434924
• 摩尔折射率: 122.128 cm^3
• 极化性: 46.353752 Å^3
• 极化表面积: 99.54 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