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

• ChemBase编号: 196311
• 分子式: C20H15F3N2O5
• 平均质量: 420.3387096
• 单一同位素质量: 420.09330625
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C20H15F3N2O5/c21-20(22,23)30-12-7-5-11(6-8-12)24-17(27)15-9-10-16(26)25(15)18-13-3-1-2-4-14(13)19(28)29-18/h1-8,15,18H,9-10H2,(H,24,27)/t15-,18?/m0/s1
• InChIKey: HYVKOTHXSVXPKJ-BUSXIPJBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252221
• PubChem CID: 16398753

理论计算性质

• Acid pKa: 13.564272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8817232
• LogD (pH = 7.4): 3.8817227
• Log P: 3.8817232
• 摩尔折射率: 93.7386 cm^3
• 极化性: 36.476295 Å^3
• 极化表面积: 84.94 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