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

• ChemBase编号: 195300
• 分子式: C21H19FN2O6
• 平均质量: 414.3837632
• 单一同位素质量: 414.12271456
• SMILES: C1(N2[C@H](C(=O)Nc3ccc(F)cc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C21H19FN2O6/c1-28-15-9-7-13-17(18(15)29-2)21(27)30-20(13)24-14(8-10-16(24)25)19(26)23-12-5-3-11(22)4-6-12/h3-7,9,14,20H,8,10H2,1-2H3,(H,23,26)/t14-,20?/m0/s1
• InChIKey: KRBZCOAHGUAKFI-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)-N-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164251210
• PubChem CID: 16398547

理论计算性质

• Acid pKa: 13.533935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2779708
• LogD (pH = 7.4): 2.2779706
• Log P: 2.2779708
• 摩尔折射率: 103.8111 cm^3
• 极化性: 39.34338 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