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

• ChemBase编号: 197834
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(cc(c2)C)C)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H20N2O4/c1-12-9-13(2)11-14(10-12)22-19(25)17-7-8-18(24)23(17)20-15-5-3-4-6-16(15)21(26)27-20/h3-6,9-11,17,20H,7-8H2,1-2H3,(H,22,25)/t17-,20?/m0/s1
• InChIKey: NZKCTMMREVOOSD-DIMJTDRSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253744
• PubChem CID: 16399045

理论计算性质

• Acid pKa: 13.356591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4774542
• LogD (pH = 7.4): 3.4774537
• Log P: 3.4774542
• 摩尔折射率: 100.7507 cm^3
• 极化性: 38.034042 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