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

• ChemBase编号: 196970
• 分子式: C19H14BrClN2O4
• 平均质量: 449.68246
• 单一同位素质量: 447.98254662
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2c(cc(cc2)Br)Cl)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccc(cc1Cl)Br
• InChI: InChI=1S/C19H14BrClN2O4/c20-10-5-6-14(13(21)9-10)22-17(25)15-7-8-16(24)23(15)18-11-3-1-2-4-12(11)19(26)27-18/h1-6,9,15,18H,7-8H2,(H,22,25)/t15-,18?/m0/s1
• InChIKey: SEYAJDQTKZROJA-BUSXIPJBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252880
• PubChem CID: 16398883

理论计算性质

• Acid pKa: 12.069505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8234086
• LogD (pH = 7.4): 3.8234
• Log P: 3.8234088
• 摩尔折射率: 103.0959 cm^3
• 极化性: 39.328094 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