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

• ChemBase编号: 195331
• 分子式: C22H22N2O7
• 平均质量: 426.41928
• 单一同位素质量: 426.14270105
• SMILES: C1(N2[C@H](C(=O)Nc3cc(OC)ccc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1cccc(c1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C22H22N2O7/c1-28-13-6-4-5-12(11-13)23-20(26)15-8-10-17(25)24(15)21-14-7-9-16(29-2)19(30-3)18(14)22(27)31-21/h4-7,9,11,15,21H,8,10H2,1-3H3,(H,23,26)/t15-,21?/m0/s1
• InChIKey: LJFFVCJOZDSDQX-ZDGMYTEDSA-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-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164251241
• PubChem CID: 16398558

理论计算性质

• Acid pKa: 12.98497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9775977
• LogD (pH = 7.4): 1.9775966
• Log P: 1.9775977
• 摩尔折射率: 110.0579 cm^3
• 极化性: 42.14224 Å^3
• 极化表面积: 103.4 Å^2
• 可自由旋转的化学键: 6
• 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