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

• ChemBase编号: 195394
• 分子式: C21H18Cl2N2O6
• 平均质量: 465.28342
• 单一同位素质量: 464.05419167
• SMILES: C1(N2[C@H](C(=O)Nc3cc(cc(c3)Cl)Cl)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C21H18Cl2N2O6/c1-29-15-5-3-13-17(18(15)30-2)21(28)31-20(13)25-14(4-6-16(25)26)19(27)24-12-8-10(22)7-11(23)9-12/h3,5,7-9,14,20H,4,6H2,1-2H3,(H,24,27)/t14-,20?/m0/s1
• InChIKey: LWACPERYZWUOFB-PVCZSOGJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251304
• PubChem CID: 16398569

理论计算性质

• Acid pKa: 12.808806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3433583
• LogD (pH = 7.4): 3.3433566
• Log P: 3.3433583
• 摩尔折射率: 113.2043 cm^3
• 极化性: 43.462345 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 5
• 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