(2S,3R)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}-3-methylpentanoic acid

• ChemBase编号: 221907
• 分子式: C23H23NO7
• 平均质量: 425.43122
• 单一同位素质量: 425.14745208
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)c1ccccc1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C23H23NO7/c1-3-13(2)22(23(28)29)24-20(27)12-30-15-9-16(25)21-17(26)11-18(31-19(21)10-15)14-7-5-4-6-8-14/h4-11,13,22,25H,3,12H2,1-2H3,(H,24,27)(H,28,29)/t13-,22+/m1/s1
• InChIKey: COPFYWOGBTWROU-DMZKTXOQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}-3-methylpentanoic acid
• IUPAC传统名: (2S,3R)-2-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamido}-3-methylpentanoic acid

登记号

• PubChem SID: 164277817
• PubChem CID: 29148561

理论计算性质

• Acid pKa: 3.0745714
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.0351367
• LogD (pH = 7.4): -0.06490932
• Log P: 3.4296768
• 摩尔折射率: 112.3939 cm^3
• 极化性: 43.057285 Å^3
• 极化表面积: 122.16 Å^2
• 可自由旋转的化学键: 8
• 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