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

• ChemBase编号: 196955
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCc2ccc(cc2)OC)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C21H20N2O5/c1-27-14-8-6-13(7-9-14)12-22-19(25)17-10-11-18(24)23(17)20-15-4-2-3-5-16(15)21(26)28-20/h2-9,17,20H,10-12H2,1H3,(H,22,25)/t17-,20?/m0/s1
• InChIKey: IIVFVNIZWHGXKV-DIMJTDRSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252865
• PubChem CID: 16398878

理论计算性质

• Acid pKa: 14.599124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9998449
• LogD (pH = 7.4): 1.9998449
• Log P: 1.9998449
• 摩尔折射率: 100.1857 cm^3
• 极化性: 38.89263 Å^3
• 极化表面积: 84.94 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