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

• ChemBase编号: 197905
• 分子式: C22H19F3N2O6
• 平均质量: 464.3912696
• 单一同位素质量: 464.119521
• SMILES: C1(N2[C@H](C(=O)Nc3cc(C(F)(F)F)ccc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H19F3N2O6/c1-31-15-8-6-13-17(18(15)32-2)21(30)33-20(13)27-14(7-9-16(27)28)19(29)26-12-5-3-4-11(10-12)22(23,24)25/h3-6,8,10,14,20H,7,9H2,1-2H3,(H,26,29)/t14-,20?/m0/s1
• InChIKey: FZLIZYGYMROLAK-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-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164253815
• PubChem CID: 16399062

理论计算性质

• Acid pKa: 13.110789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0131173
• LogD (pH = 7.4): 3.0131166
• Log P: 3.0131173
• 摩尔折射率: 109.5684 cm^3
• 极化性: 40.834805 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

• 分类: Derivatives & analogs of Natural Compounds