(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-[4-(propan-2-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 198375
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2ccc(cc2)C(C)C)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H22N2O4/c1-13(2)14-7-9-15(10-8-14)23-20(26)18-11-12-19(25)24(18)21-16-5-3-4-6-17(16)22(27)28-21/h3-10,13,18,21H,11-12H2,1-2H3,(H,23,26)/t18-,21?/m0/s1
• InChIKey: IDMLIENVTZYKNK-YMXDCFFPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254285
• PubChem CID: 16399163

理论计算性质

• Acid pKa: 13.568931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6956205
• LogD (pH = 7.4): 3.6956203
• Log P: 3.6956205
• 摩尔折射率: 104.8591 cm^3
• 极化性: 39.945374 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds