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

• ChemBase编号: 197269
• 分子式: C20H14ClF3N2O4
• 平均质量: 438.7843696
• 单一同位素质量: 438.05941928
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(C(F)(F)F)c(cc2)Cl)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C20H14ClF3N2O4/c21-14-6-5-10(9-13(14)20(22,23)24)25-17(28)15-7-8-16(27)26(15)18-11-3-1-2-4-12(11)19(29)30-18/h1-6,9,15,18H,7-8H2,(H,25,28)/t15-,18?/m0/s1
• InChIKey: QINPNZMGLXVXFW-BUSXIPJBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253179
• PubChem CID: 16398935

理论计算性质

• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.116344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9325047
• LogD (pH = 7.4): 3.932504
• Log P: 3.9325047
• 摩尔折射率: 101.4468 cm^3
• 极化性: 37.687004 Å^3

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds