(2S)-N-(2,4-dimethoxyphenyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 197364
• 分子式: C21H20N2O6
• 平均质量: 396.3933
• 单一同位素质量: 396.13213637
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2c(cc(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C21H20N2O6/c1-27-12-7-8-15(17(11-12)28-2)22-19(25)16-9-10-18(24)23(16)20-13-5-3-4-6-14(13)21(26)29-20/h3-8,11,16,20H,9-10H2,1-2H3,(H,22,25)/t16-,20?/m0/s1
• InChIKey: DCOPAJRUJWOCLS-DJZRFWRSSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2,4-dimethoxyphenyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-(2,4-dimethoxyphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164253274
• PubChem CID: 16398948

理论计算性质

• Acid pKa: 12.180598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.135269
• LogD (pH = 7.4): 2.135262
• Log P: 2.135269
• 摩尔折射率: 103.5947 cm^3
• 极化性: 39.593464 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 5
• 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