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

• ChemBase编号: 192146
• 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(C1c1c(cc(cc1)OC)OC)CCN(C)C)O)C(=O)c1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1C1N(CCN(C)C)C(=O)C(=C1C(=O)c1ccccc1)O
• InChI: InChI=1S/C23H26N2O5/c1-24(2)12-13-25-20(17-11-10-16(29-3)14-18(17)30-4)19(22(27)23(25)28)21(26)15-8-6-5-7-9-15/h5-11,14,20,27H,12-13H2,1-4H3
• InChIKey: JVGMFCDGNLYCOB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248056
• PubChem CID: 5291569

理论计算性质

• Acid pKa: 6.8326316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29679373
• LogD (pH = 7.4): 0.8143088
• Log P: 0.7696293
• 摩尔折射率: 115.1059 cm^3
• 极化性: 43.96897 Å^3
• 极化表面积: 79.31 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