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

• ChemBase编号: 195218
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: c12c(CNC(C(=O)O)Cc3ccccc3)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(CNC(C(=O)O)Cc1ccccc1)c(cc2)O
• InChI: InChI=1S/C20H19NO5/c1-12-9-18(23)26-19-14(12)7-8-17(22)15(19)11-21-16(20(24)25)10-13-5-3-2-4-6-13/h2-9,16,21-22H,10-11H2,1H3,(H,24,25)
• InChIKey: MRUNGDSDRLASQM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251128
• PubChem CID: 5466056

理论计算性质

• Acid pKa: 1.3936661
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5379786
• LogD (pH = 7.4): -0.25759265
• Log P: 0.56734973
• 摩尔折射率: 96.257 cm^3
• 极化性: 37.14523 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