(2S)-1-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 222346
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1[C@H](C(=O)N)CCC1)C)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H26N2O5/c1-15-18-10-11-21(31-14-22(28)27-12-6-9-20(27)24(26)29)16(2)23(18)32-25(30)19(15)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,20H,6,9,12-14H2,1-2H3,(H2,26,29)/t20-/m0/s1
• InChIKey: SCORYBLOSLYSHT-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164278256
• PubChem CID: 39377975

理论计算性质

• Acid pKa: 15.358918
• 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: 46.006355 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