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

• ChemBase编号: 208465
• 分子式: C14H15NO5
• 平均质量: 277.2726
• 单一同位素质量: 277.09502259
• SMILES: c12c(CN(CC(=O)O)C)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)cc2C)CC(=O)O
• InChI: InChI=1S/C14H15NO5/c1-8-5-13(19)20-14-9(8)3-4-11(16)10(14)6-15(2)7-12(17)18/h3-5,16H,6-7H2,1-2H3,(H,17,18)
• InChIKey: MGGUJKYUDQUTSV-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](methyl)amino}acetic acid
• IUPAC传统名: {[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl](methyl)amino}acetic acid

登记号

• PubChem SID: 164264375
• PubChem CID: 5364184

理论计算性质

• Acid pKa: 0.95723456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5626384
• LogD (pH = 7.4): -2.3616347
• Log P: -1.532614
• 摩尔折射率: 72.4388 cm^3
• 极化性: 27.597092 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds