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

• ChemBase编号: 191501
• 分子式: C29H38N2O6
• 平均质量: 510.62182
• 单一同位素质量: 510.27298695
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCCN(C)C)O)C(=O)c1c(cc(OCC(C)C)cc1)C
• Canonical SMILES: COc1cc(ccc1OC)C1N(CCCN(C)C)C(=O)C(=C1C(=O)c1ccc(cc1C)OCC(C)C)O
• InChI: InChI=1S/C29H38N2O6/c1-18(2)17-37-21-10-11-22(19(3)15-21)27(32)25-26(20-9-12-23(35-6)24(16-20)36-7)31(29(34)28(25)33)14-8-13-30(4)5/h9-12,15-16,18,26,33H,8,13-14,17H2,1-7H3
• InChIKey: HSSYJKAULNOMPL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247411
• PubChem CID: 5917905

理论计算性质

• Acid pKa: 6.8438478
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.674792
• LogD (pH = 7.4): 1.7803355
• Log P: 1.7873617
• 摩尔折射率: 145.2199 cm^3
• 极化性: 55.617165 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds