ethyl 4-[(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-amido]benzoate

• ChemBase编号: 195773
• 分子式: C22H20N2O6
• 平均质量: 408.404
• 单一同位素质量: 408.13213637
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2ccc(C(=O)OCC)cc2)CCC1=O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C22H20N2O6/c1-2-29-21(27)13-7-9-14(10-8-13)23-19(26)17-11-12-18(25)24(17)20-15-5-3-4-6-16(15)22(28)30-20/h3-10,17,20H,2,11-12H2,1H3,(H,23,26)/t17-,20?/m0/s1
• InChIKey: SOSGBYVRMDBUFG-DIMJTDRSSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-amido]benzoate
• IUPAC传统名: ethyl 4-[(2S)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-amido]benzoate

登记号

• PubChem SID: 164251683
• PubChem CID: 16398651

理论计算性质

• Acid pKa: 12.670503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8108964
• LogD (pH = 7.4): 2.8108943
• Log P: 2.8108964
• 摩尔折射率: 107.4422 cm^3
• 极化性: 40.81628 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds