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

• ChemBase编号: 198100
• 分子式: C21H20N2O6
• 平均质量: 396.3933
• 单一同位素质量: 396.13213637
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(cc(c2)OC)OC)CCC1=O
• Canonical SMILES: COc1cc(NC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3c2cccc3)cc(c1)OC
• InChI: InChI=1S/C21H20N2O6/c1-27-13-9-12(10-14(11-13)28-2)22-19(25)17-7-8-18(24)23(17)20-15-5-3-4-6-16(15)21(26)29-20/h3-6,9-11,17,20H,7-8H2,1-2H3,(H,22,25)/t17-,20?/m0/s1
• InChIKey: TVNJFFDTDFVUJX-DIMJTDRSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254010
• PubChem CID: 16399097

理论计算性质

• Acid pKa: 12.688725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.135269
• LogD (pH = 7.4): 2.1352668
• Log P: 2.135269
• 摩尔折射率: 103.5947 cm^3
• 极化性: 39.59292 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 5
• 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