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

• ChemBase编号: 192515
• 分子式: C26H32N2O7
• 平均质量: 484.54148
• 单一同位素质量: 484.22095137
• SMILES: C1(=C(C(=O)N(C1c1cc(c(c(c1)OC)OC)OC)CCN(C)C)O)C(=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1=C(O)C(=O)N(C1c1cc(OC)c(c(c1)OC)OC)CCN(C)C
• InChI: InChI=1S/C26H32N2O7/c1-15-12-17(32-4)8-9-18(15)23(29)21-22(28(11-10-27(2)3)26(31)24(21)30)16-13-19(33-5)25(35-7)20(14-16)34-6/h8-9,12-14,22,30H,10-11H2,1-7H3
• InChIKey: MQZDXEYJKUDSMH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248425
• PubChem CID: 5768066

理论计算性质

• Acid pKa: 6.7390327
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.101813704
• LogD (pH = 7.4): 0.9318896
• Log P: 0.9072237
• 摩尔折射率: 133.0735 cm^3
• 极化性: 50.796146 Å^3
• 极化表面积: 97.77 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