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

• ChemBase编号: 191330
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)O)CCN(C)C)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)O)CCN(C)C
• InChI: InChI=1S/C23H26N2O5/c1-14-13-16(7-10-18(14)30-4)21(27)19-20(15-5-8-17(26)9-6-15)25(12-11-24(2)3)23(29)22(19)28/h5-10,13,20,26,28H,11-12H2,1-4H3
• InChIKey: YKHPSJFRMMKLPX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247240
• PubChem CID: 5768326

理论计算性质

• Acid pKa: 6.8534017
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07160839
• LogD (pH = 7.4): 1.197071
• Log P: 1.1495166
• 摩尔折射率: 115.6648 cm^3
• 极化性: 43.82201 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7
• 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