methyl 4-{1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl}benzoate

• ChemBase编号: 201557
• 分子式: C26H26N2O7
• 平均质量: 478.49384
• 单一同位素质量: 478.17400118
• SMILES: C1(=C(C(=O)N(C1c1ccc(C(=O)OC)cc1)CCN(C)C)O)C(=O)c1oc2c(c1)cccc2OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C1C(=C(C(=O)N1CCN(C)C)O)C(=O)c1oc2c(c1)cccc2OC
• InChI: InChI=1S/C26H26N2O7/c1-27(2)12-13-28-21(15-8-10-16(11-9-15)26(32)34-4)20(23(30)25(28)31)22(29)19-14-17-6-5-7-18(33-3)24(17)35-19/h5-11,14,21,30H,12-13H2,1-4H3
• InChIKey: PVNWDVVPKLTOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl}benzoate
• IUPAC传统名: methyl 4-{1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl}benzoate

登记号

• PubChem SID: 164257467
• PubChem CID: 3815238

理论计算性质

• Acid pKa: 6.363564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08038216
• LogD (pH = 7.4): 0.63935757
• Log P: 0.6721536
• 摩尔折射率: 129.3866 cm^3
• 极化性: 50.271465 Å^3
• 极化表面积: 109.52 Å^2
• 可自由旋转的化学键: 9
• 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