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

• ChemBase编号: 188658
• 分子式: C18H23NO5
• 平均质量: 333.37892
• 单一同位素质量: 333.15762284
• SMILES: c12c(CNC(C(=O)O)CC(C)C)c(ccc1c(cc(=O)o2)CC)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2CNC(C(=O)O)CC(C)C)O
• InChI: InChI=1S/C18H23NO5/c1-4-11-8-16(21)24-17-12(11)5-6-15(20)13(17)9-19-14(18(22)23)7-10(2)3/h5-6,8,10,14,19-20H,4,7,9H2,1-3H3,(H,22,23)
• InChIKey: OFVNPLAULYDWCR-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}-4-methylpentanoic acid
• IUPAC传统名: 2-{[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methyl]amino}-4-methylpentanoic acid

登记号

• PubChem SID: 164244568
• PubChem CID: 5799384

理论计算性质

• Acid pKa: 1.3469944
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5796612
• LogD (pH = 7.4): -0.22266981
• Log P: 0.60973984
• 摩尔折射率: 89.9126 cm^3
• 极化性: 34.930237 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds