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

• ChemBase编号: 189355
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c12c(CNC(C(=O)O)Cc3ccccc3)c(ccc1c(cc(=O)o2)CC)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2CNC(C(=O)O)Cc1ccccc1)O
• InChI: InChI=1S/C21H21NO5/c1-2-14-11-19(24)27-20-15(14)8-9-18(23)16(20)12-22-17(21(25)26)10-13-6-4-3-5-7-13/h3-9,11,17,22-23H,2,10,12H2,1H3,(H,25,26)
• InChIKey: KFSANEVZNCAVEL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245265
• PubChem CID: 6051688

理论计算性质

• 极化性: 38.98345 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 1.3235062
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9818867
• LogD (pH = 7.4): 0.17943642
• Log P: 1.0120094
• 摩尔折射率: 100.858 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds