(2R)-2-{[(7-hydroxy-2-methyl-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}-3-phenylpropanoic acid

• ChemBase编号: 182937
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c1(c(=O)c2c(oc1C)c(CN[C@@H](C(=O)O)Cc1ccccc1)c(cc2)O)Oc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](Cc1ccccc1)NCc1c(O)ccc2c1oc(C)c(c2=O)Oc1ccccc1
• InChI: InChI=1S/C26H23NO6/c1-16-24(33-18-10-6-3-7-11-18)23(29)19-12-13-22(28)20(25(19)32-16)15-27-21(26(30)31)14-17-8-4-2-5-9-17/h2-13,21,27-28H,14-15H2,1H3,(H,30,31)/t21-/m1/s1
• InChIKey: YNFWNDBWALDABO-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(7-hydroxy-2-methyl-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}-3-phenylpropanoic acid
• IUPAC传统名: (2R)-2-{[(7-hydroxy-2-methyl-4-oxo-3-phenoxychromen-8-yl)methyl]amino}-3-phenylpropanoic acid

登记号

• PubChem SID: 164238847
• PubChem CID: 16395568

理论计算性质

• Acid pKa: 1.1846197
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4222666
• LogD (pH = 7.4): 0.034450233
• Log P: 1.9078177
• 摩尔折射率: 123.7609 cm^3
• 极化性: 47.31741 Å^3
• 极化表面积: 105.09 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: Rare Derivatives of Natural Compounds