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

• ChemBase编号: 197419
• 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(c(cc2)C)C)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H20N2O4/c1-12-7-8-14(11-13(12)2)22-19(25)17-9-10-18(24)23(17)20-15-5-3-4-6-16(15)21(26)27-20/h3-8,11,17,20H,9-10H2,1-2H3,(H,22,25)/t17-,20?/m0/s1
• InChIKey: ZBCCYBQYMITMNX-DIMJTDRSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253329
• PubChem CID: 16398964

理论计算性质

• Acid pKa: 13.631252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4774542
• LogD (pH = 7.4): 3.477454
• Log P: 3.4774542
• 摩尔折射率: 100.7507 cm^3
• 极化性: 38.033554 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

• 分类: Rare Derivatives of Natural Compounds