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

• ChemBase编号: 197916
• 分子式: C20H17BrN2O4
• 平均质量: 429.26398
• 单一同位素质量: 428.03716903
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(c(cc2)Br)C)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccc(c(c1)C)Br
• InChI: InChI=1S/C20H17BrN2O4/c1-11-10-12(6-7-15(11)21)22-18(25)16-8-9-17(24)23(16)19-13-4-2-3-5-14(13)20(26)27-19/h2-7,10,16,19H,8-9H2,1H3,(H,22,25)/t16-,19?/m0/s1
• InChIKey: AKWHVGTZAXRADV-UCFFOFKASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253826
• PubChem CID: 16399065

理论计算性质

• Acid pKa: 13.2968445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7327855
• LogD (pH = 7.4): 3.732785
• Log P: 3.7327855
• 摩尔折射率: 103.3323 cm^3
• 极化性: 39.108986 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