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

• ChemBase编号: 196826
• 分子式: C22H21ClN2O6
• 平均质量: 444.86494
• 单一同位素质量: 444.10881408
• SMILES: C1(N2[C@H](C(=O)NCc3c(Cl)cccc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C22H21ClN2O6/c1-29-16-9-7-13-18(19(16)30-2)22(28)31-21(13)25-15(8-10-17(25)26)20(27)24-11-12-5-3-4-6-14(12)23/h3-7,9,15,21H,8,10-11H2,1-2H3,(H,24,27)/t15-,21?/m0/s1
• InChIKey: ITIKCEQVKLXGJD-ZDGMYTEDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252736
• PubChem CID: 16398860

理论计算性质

• Acid pKa: 13.856095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4462183
• LogD (pH = 7.4): 2.4462183
• Log P: 2.4462183
• 摩尔折射率: 111.4537 cm^3
• 极化性: 43.358345 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: Derivatives & analogs of Natural Compounds