(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 196611
• 分子式: C22H18ClF3N2O6
• 平均质量: 498.8363296
• 单一同位素质量: 498.08054865
• SMILES: C1(N2[C@H](C(=O)Nc3cc(C(F)(F)F)c(cc3)Cl)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C22H18ClF3N2O6/c1-32-15-7-4-11-17(18(15)33-2)21(31)34-20(11)28-14(6-8-16(28)29)19(30)27-10-3-5-13(23)12(9-10)22(24,25)26/h3-5,7,9,14,20H,6,8H2,1-2H3,(H,27,30)/t14-,20?/m0/s1
• InChIKey: HNBKFLMKTIMSBH-PVCZSOGJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252521
• PubChem CID: 16398821

理论计算性质

• Acid pKa: 13.115797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.617162
• LogD (pH = 7.4): 3.6171613
• Log P: 3.617162
• 摩尔折射率: 114.3732 cm^3
• 极化性: 42.817497 Å^3
• 极化表面积: 94.17 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