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

• ChemBase编号: 195746
• 分子式: C23H24N2O7
• 平均质量: 440.44586
• 单一同位素质量: 440.15835112
• SMILES: C1(N2[C@H](C(=O)NCc3ccc(cc3)OC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C23H24N2O7/c1-29-14-6-4-13(5-7-14)12-24-21(27)16-9-11-18(26)25(16)22-15-8-10-17(30-2)20(31-3)19(15)23(28)32-22/h4-8,10,16,22H,9,11-12H2,1-3H3,(H,24,27)/t16-,22?/m0/s1
• InChIKey: CGIPXYGWHXZFDV-CISYCMJJSA-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-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164251656
• PubChem CID: 16398644

理论计算性质

• Acid pKa: 14.345909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6845024
• LogD (pH = 7.4): 1.6845022
• Log P: 1.6845024
• 摩尔折射率: 113.1121 cm^3
• 极化性: 43.980564 Å^3
• 极化表面积: 103.4 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