methyl 2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanoate

• ChemBase编号: 199051
• 分子式: C25H26N2O8
• 平均质量: 482.48254
• 单一同位素质量: 482.1689158
• SMILES: C1(N2[C@H](C(=O)NC(C(=O)OC)Cc3ccccc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C25H26N2O8/c1-32-18-11-9-15-20(21(18)33-2)25(31)35-23(15)27-17(10-12-19(27)28)22(29)26-16(24(30)34-3)13-14-7-5-4-6-8-14/h4-9,11,16-17,23H,10,12-13H2,1-3H3,(H,26,29)/t16?,17-,23?/m0/s1
• InChIKey: LGZPVZJBDYTOBN-BNGSBABLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanoate
• IUPAC传统名: methyl 2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanoate

登记号

• PubChem SID: 164254961
• PubChem CID: 16399318

理论计算性质

• Acid pKa: 11.542638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9666681
• LogD (pH = 7.4): 1.9666407
• Log P: 1.9666685
• 摩尔折射率: 122.0029 cm^3
• 极化性: 47.780968 Å^3
• 极化表面积: 120.47 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