(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 196030
• 分子式: C21H18N2O6
• 平均质量: 394.37742
• 单一同位素质量: 394.11648631
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc3c(OCCO3)cc2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H18N2O6/c24-18-8-6-15(23(18)20-13-3-1-2-4-14(13)21(26)29-20)19(25)22-12-5-7-16-17(11-12)28-10-9-27-16/h1-5,7,11,15,20H,6,8-10H2,(H,22,25)/t15-,20?/m0/s1
• InChIKey: FLAAODXXJMKAHE-OOJLDXBWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164251940
• PubChem CID: 16398705

理论计算性质

• Acid pKa: 13.411053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.963744
• LogD (pH = 7.4): 1.9637436
• Log P: 1.963744
• 摩尔折射率: 101.6257 cm^3
• 极化性: 38.878582 Å^3
• 极化表面积: 94.17 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