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

• ChemBase编号: 192820
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)O)CCCN(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)CCCN(C)C
• InChI: InChI=1S/C24H28N2O5/c1-15-14-17(8-11-19(15)31-4)22(28)20-21(16-6-9-18(27)10-7-16)26(24(30)23(20)29)13-5-12-25(2)3/h6-11,14,21,27,29H,5,12-13H2,1-4H3
• InChIKey: SSSAQSDWIMAWMV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248730
• PubChem CID: 5941949

理论计算性质

• Acid pKa: 6.944947
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.55886054
• LogD (pH = 7.4): 0.61650205
• Log P: 0.6304288
• 摩尔折射率: 120.5302 cm^3
• 极化性: 45.661076 Å^3
• 极化表面积: 90.31 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