2-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)formamido]acetic acid

• ChemBase编号: 187701
• 分子式: C10H11NO5
• 平均质量: 225.19804
• 单一同位素质量: 225.06372246
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C10H11NO5/c1-5-3-8(14)16-6(2)9(5)10(15)11-4-7(12)13/h3H,4H2,1-2H3,(H,11,15)(H,12,13)
• InChIKey: DUQAJVIOAPTEOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)formamido]acetic acid
• IUPAC传统名: [(2,4-dimethyl-6-oxopyran-3-yl)formamido]acetic acid

登记号

• PubChem SID: 164243611
• PubChem CID: 933515

理论计算性质

• Acid pKa: 3.6525145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3242383
• LogD (pH = 7.4): -3.8030624
• Log P: -0.47877288
• 摩尔折射率: 54.9993 cm^3
• 极化性: 20.580664 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 3
• 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