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

• ChemBase编号: 192048
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c12oc(=O)c(c(c2ccc(c1CN[C@@H](C(=O)O)Cc1ccccc1)O)C)C
• Canonical SMILES: OC(=O)[C@@H](Cc1ccccc1)NCc1c(O)ccc2c1oc(=O)c(c2C)C
• InChI: InChI=1S/C21H21NO5/c1-12-13(2)21(26)27-19-15(12)8-9-18(23)16(19)11-22-17(20(24)25)10-14-6-4-3-5-7-14/h3-9,17,22-23H,10-11H2,1-2H3,(H,24,25)/t17-/m1/s1
• InChIKey: LNQHLDWJEICHGF-QGZVFWFLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247958
• PubChem CID: 11963712

理论计算性质

• Acid pKa: 1.3227232
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.93210894
• LogD (pH = 7.4): 0.12171319
• Log P: 0.96296793
• 摩尔折射率: 100.6141 cm^3
• 极化性: 38.983334 Å^3
• 极化表面积: 95.86 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