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

• ChemBase编号: 197625
• 分子式: C20H20N2O7
• 平均质量: 400.382
• 单一同位素质量: 400.12705099
• SMILES: C1(N2[C@H](C(=O)NCc3occc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCc1ccco1
• InChI: InChI=1S/C20H20N2O7/c1-26-14-7-5-12-16(17(14)27-2)20(25)29-19(12)22-13(6-8-15(22)23)18(24)21-10-11-4-3-9-28-11/h3-5,7,9,13,19H,6,8,10H2,1-2H3,(H,21,24)/t13-,19?/m0/s1
• InChIKey: DJFZKWPITANPML-YTJLLHSVSA-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-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164253535
• PubChem CID: 16399006

理论计算性质

• Acid pKa: 12.3542385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9024202
• LogD (pH = 7.4): 0.902416
• Log P: 0.9024203
• 摩尔折射率: 99.0398 cm^3
• 极化性: 38.394817 Å^3
• 极化表面积: 107.31 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