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

• ChemBase编号: 196375
• 分子式: C27H24N2O7
• 平均质量: 488.48866
• 单一同位素质量: 488.15835112
• SMILES: C1(N2[C@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C27H24N2O7/c1-33-21-14-12-19-23(24(21)34-2)27(32)36-26(19)29-20(13-15-22(29)30)25(31)28-16-8-10-18(11-9-16)35-17-6-4-3-5-7-17/h3-12,14,20,26H,13,15H2,1-2H3,(H,28,31)/t20-,26?/m0/s1
• InChIKey: NNBZEFMXIKRNCV-DQUNLGLBSA-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-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxo-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164252285
• PubChem CID: 16398766

理论计算性质

• Acid pKa: 13.662847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6355562
• LogD (pH = 7.4): 3.635556
• Log P: 3.6355562
• 摩尔折射率: 129.8355 cm^3
• 极化性: 49.89797 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