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

• ChemBase编号: 192753
• 分子式: C27H34N2O5
• 平均质量: 466.56926
• 单一同位素质量: 466.2467722
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)O)CCCN(C)C)O)C(=O)c1cc(c(OCC(C)C)cc1)C
• Canonical SMILES: CC(COc1ccc(cc1C)C(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)O)CCCN(C)C)C
• InChI: InChI=1S/C27H34N2O5/c1-17(2)16-34-22-12-9-20(15-18(22)3)25(31)23-24(19-7-10-21(30)11-8-19)29(27(33)26(23)32)14-6-13-28(4)5/h7-12,15,17,24,30,32H,6,13-14,16H2,1-5H3
• InChIKey: KTYRDWZFNLXDJE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248663
• PubChem CID: 5768395

理论计算性质

• Acid pKa: 6.892991
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.68663377
• LogD (pH = 7.4): 1.8252878
• Log P: 1.8300586
• 摩尔折射率: 134.2744 cm^3
• 极化性: 51.181164 Å^3
• 极化表面积: 90.31 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