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

• ChemBase编号: 191237
• 分子式: C15H17NO5
• 平均质量: 291.29918
• 单一同位素质量: 291.11067265
• SMILES: c12c(c(ccc1c(cc(=O)o2)CC)O)CNCCC(=O)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2CNCCC(=O)O)O
• InChI: InChI=1S/C15H17NO5/c1-2-9-7-14(20)21-15-10(9)3-4-12(17)11(15)8-16-6-5-13(18)19/h3-4,7,16-17H,2,5-6,8H2,1H3,(H,18,19)
• InChIKey: XFBFXTYJUOGPIO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247147
• PubChem CID: 5907931

理论计算性质

• Acid pKa: 2.7328978
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0056009
• LogD (pH = 7.4): -1.8078709
• Log P: -0.98536545
• 摩尔折射率: 76.4445 cm^3
• 极化性: 29.428152 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