(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxo-N-[3-(propan-2-yloxy)propyl]pyrrolidine-2-carboxamide

• ChemBase编号: 196743
• 分子式: C21H28N2O7
• 平均质量: 420.45622
• 单一同位素质量: 420.18965125
• SMILES: C1(N2[C@H](C(=O)NCCCOC(C)C)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCCCOC(C)C
• InChI: InChI=1S/C21H28N2O7/c1-12(2)29-11-5-10-22-19(25)14-7-9-16(24)23(14)20-13-6-8-15(27-3)18(28-4)17(13)21(26)30-20/h6,8,12,14,20H,5,7,9-11H2,1-4H3,(H,22,25)/t14-,20?/m0/s1
• InChIKey: YHLWDXDFBWTXEG-PVCZSOGJSA-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)-5-oxo-N-[3-(propan-2-yloxy)propyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(3-isopropoxypropyl)-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164252653
• PubChem CID: 16398848

理论计算性质

• Acid pKa: 14.633217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9040677
• LogD (pH = 7.4): 0.9040677
• Log P: 0.9040677
• 摩尔折射率: 107.1126 cm^3
• 极化性: 41.800774 Å^3
• 极化表面积: 103.4 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