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

• ChemBase编号: 197988
• 分子式: C23H24N2O8
• 平均质量: 456.44526
• 单一同位素质量: 456.15326574
• SMILES: C1(N2[C@H](C(=O)Nc3c(cc(cc3)OC)OC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C23H24N2O8/c1-29-12-5-7-14(17(11-12)31-3)24-21(27)15-8-10-18(26)25(15)22-13-6-9-16(30-2)20(32-4)19(13)23(28)33-22/h5-7,9,11,15,22H,8,10H2,1-4H3,(H,24,27)/t15-,22?/m0/s1
• InChIKey: OJIGSDRDNXZEGU-UEDXYCIISA-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-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164253898
• PubChem CID: 16399080

理论计算性质

• Acid pKa: 12.180535
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8199263
• LogD (pH = 7.4): 1.8199196
• Log P: 1.8199264
• 摩尔折射率: 116.5211 cm^3
• 极化性: 44.691067 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