(2S)-N-(4-fluorophenyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 195289
• 分子式: C19H15FN2O4
• 平均质量: 354.3318032
• 单一同位素质量: 354.10158519
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2ccc(F)cc2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H15FN2O4/c20-11-5-7-12(8-6-11)21-17(24)15-9-10-16(23)22(15)18-13-3-1-2-4-14(13)19(25)26-18/h1-8,15,18H,9-10H2,(H,21,24)/t15-,18?/m0/s1
• InChIKey: JUXLONQEAMKAAO-BUSXIPJBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251199
• PubChem CID: 16398543

理论计算性质

• Acid pKa: 13.535368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5933135
• LogD (pH = 7.4): 2.5933132
• Log P: 2.5933135
• 摩尔折射率: 90.8847 cm^3
• 极化性: 34.236202 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 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