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

• ChemBase编号: 195770
• 分子式: C23H23ClN2O8
• 平均质量: 490.89032
• 单一同位素质量: 490.11429339
• SMILES: C1(N2[C@H](C(=O)Nc3cc(c(cc3OC)OC)Cl)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC)Cl
• InChI: InChI=1S/C23H23ClN2O8/c1-30-15-7-5-11-19(20(15)33-4)23(29)34-22(11)26-14(6-8-18(26)27)21(28)25-13-9-12(24)16(31-2)10-17(13)32-3/h5,7,9-10,14,22H,6,8H2,1-4H3,(H,25,28)/t14-,22?/m0/s1
• InChIKey: YTCNSNZHGOIWAK-XLEXHMCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251680
• PubChem CID: 16398650

理论计算性质

• Acid pKa: 11.987959
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.423971
• LogD (pH = 7.4): 2.4239604
• Log P: 2.4239712
• 摩尔折射率: 121.3259 cm^3
• 极化性: 46.64067 Å^3
• 极化表面积: 112.63 Å^2
• 可自由旋转的化学键: 7
• 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