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

• ChemBase编号: 195636
• 分子式: C25H28N2O8
• 平均质量: 484.49842
• 单一同位素质量: 484.18456587
• SMILES: C1(N2[C@H](C(=O)NCCc3cc(c(cc3)OC)OC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C25H28N2O8/c1-31-17-8-5-14(13-19(17)33-3)11-12-26-23(29)16-7-10-20(28)27(16)24-15-6-9-18(32-2)22(34-4)21(15)25(30)35-24/h5-6,8-9,13,16,24H,7,10-12H2,1-4H3,(H,26,29)/t16-,24?/m0/s1
• InChIKey: YAOAQWBKBNLBRG-FXIRQEPWSA-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-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164251546
• PubChem CID: 16398618

理论计算性质

• Acid pKa: 14.494973
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8154923
• LogD (pH = 7.4): 1.8154923
• Log P: 1.8154923
• 摩尔折射率: 124.3303 cm^3
• 极化性: 48.359833 Å^3
• 极化表面积: 112.63 Å^2
• 可自由旋转的化学键: 9
• 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