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

• ChemBase编号: 195440
• 分子式: C21H18F2N2O6
• 平均质量: 432.3742264
• 单一同位素质量: 432.11329275
• SMILES: C1(N2[C@H](C(=O)Nc3c(cc(cc3)F)F)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C21H18F2N2O6/c1-29-15-7-4-11-17(18(15)30-2)21(28)31-20(11)25-14(6-8-16(25)26)19(27)24-13-5-3-10(22)9-12(13)23/h3-5,7,9,14,20H,6,8H2,1-2H3,(H,24,27)/t14-,20?/m0/s1
• InChIKey: SUHJYAOFQCJYHR-PVCZSOGJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251350
• PubChem CID: 16398580

理论计算性质

• Acid pKa: 11.551565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4206724
• LogD (pH = 7.4): 2.4206438
• Log P: 2.420673
• 摩尔折射率: 104.0275 cm^3
• 极化性: 39.12696 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