(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 197954
• 分子式: C24H26N2O7
• 平均质量: 454.47244
• 单一同位素质量: 454.17400118
• SMILES: C1(N2[C@H](C(=O)NCCc3ccc(cc3)OC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C24H26N2O7/c1-30-15-6-4-14(5-7-15)12-13-25-22(28)17-9-11-19(27)26(17)23-16-8-10-18(31-2)21(32-3)20(16)24(29)33-23/h4-8,10,17,23H,9,11-13H2,1-3H3,(H,25,28)/t17-,23?/m0/s1
• InChIKey: WHLBBTMEUIEZMC-NVHKAFQKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164253864
• PubChem CID: 16399074

理论计算性质

• Acid pKa: 14.551153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9731636
• LogD (pH = 7.4): 1.9731635
• Log P: 1.9731636
• 摩尔折射率: 117.8671 cm^3
• 极化性: 45.813824 Å^3
• 极化表面积: 103.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds