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

• ChemBase编号: 197525
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCCc2ccc(cc2)OC)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C22H22N2O5/c1-28-15-8-6-14(7-9-15)12-13-23-20(26)18-10-11-19(25)24(18)21-16-4-2-3-5-17(16)22(27)29-21/h2-9,18,21H,10-13H2,1H3,(H,23,26)/t18-,21?/m0/s1
• InChIKey: VWXAZJRPMZBYFZ-YMXDCFFPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253435
• PubChem CID: 16398986

理论计算性质

• Acid pKa: 14.800115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.288506
• LogD (pH = 7.4): 2.288506
• Log P: 2.288506
• 摩尔折射率: 104.9407 cm^3
• 极化性: 40.729633 Å^3
• 极化表面积: 84.94 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

• 简要说明: L-isomer
• 分类: Rare Derivatives of Natural Compounds