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

• ChemBase编号: 196984
• 分子式: C22H19F3N2O7
• 平均质量: 480.3906696
• 单一同位素质量: 480.11443562
• SMILES: C1(N2[C@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C22H19F3N2O7/c1-31-15-9-7-13-17(18(15)32-2)21(30)33-20(13)27-14(8-10-16(27)28)19(29)26-11-3-5-12(6-4-11)34-22(23,24)25/h3-7,9,14,20H,8,10H2,1-2H3,(H,26,29)/t14-,20?/m0/s1
• InChIKey: MNVNOCJZMRGAPO-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)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164252894
• PubChem CID: 16398885

理论计算性质

• Acid pKa: 13.56274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5663805
• LogD (pH = 7.4): 3.5663803
• Log P: 3.5663805
• 摩尔折射率: 106.665 cm^3
• 极化性: 41.606373 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