(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(2-ethylphenyl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 197049
• 分子式: C23H24N2O6
• 平均质量: 424.44646
• 单一同位素质量: 424.1634365
• SMILES: C1(N2[C@H](C(=O)Nc3c(CC)cccc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C23H24N2O6/c1-4-13-7-5-6-8-15(13)24-21(27)16-10-12-18(26)25(16)22-14-9-11-17(29-2)20(30-3)19(14)23(28)31-22/h5-9,11,16,22H,4,10,12H2,1-3H3,(H,24,27)/t16-,22?/m0/s1
• InChIKey: VGHLOPVTFSOVQA-CISYCMJJSA-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-ethylphenyl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(2-ethylphenyl)-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164252959
• PubChem CID: 16398900

理论计算性质

• Acid pKa: 13.401191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.093259
• LogD (pH = 7.4): 3.0932586
• Log P: 3.093259
• 摩尔折射率: 113.2369 cm^3
• 极化性: 43.187042 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 6
• 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: Rare Derivatives of Natural Compounds