(2S)-1-{2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 222233
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c1(c(c(=O)oc2c1c(OCC(=O)N1[C@H](C(=O)N)CCC1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C25H26N2O5/c1-15-11-20(31-14-22(28)27-10-6-9-19(27)24(26)29)23-16(2)18(25(30)32-21(23)12-15)13-17-7-4-3-5-8-17/h3-5,7-8,11-12,19H,6,9-10,13-14H2,1-2H3,(H2,26,29)/t19-/m0/s1
• InChIKey: FIXHNPBIYFUHJP-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{2-[(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164278143
• PubChem CID: 39377829

理论计算性质

• Acid pKa: 15.163342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8196146
• LogD (pH = 7.4): 2.8196146
• Log P: 2.8196146
• 摩尔折射率: 119.2814 cm^3
• 极化性: 46.00642 Å^3
• 极化表面积: 98.93 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