7-ethyl-7-methyl-2-oxo-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylic acid

• ChemBase编号: 194938
• 分子式: C12H15NO4
• 平均质量: 237.2518
• 单一同位素质量: 237.10010797
• SMILES: c1(c(=O)[nH]c2c(c1)COC(C2)(CC)C)C(=O)O
• Canonical SMILES: CCC1(C)OCc2c(C1)[nH]c(=O)c(c2)C(=O)O
• InChI: InChI=1S/C12H15NO4/c1-3-12(2)5-9-7(6-17-12)4-8(11(15)16)10(14)13-9/h4H,3,5-6H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: IDVZPONJIJSXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-7-methyl-2-oxo-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylic acid
• IUPAC传统名: 7-ethyl-7-methyl-2-oxo-1H,5H,8H-pyrano[4,3-b]pyridine-3-carboxylic acid

登记号

• PubChem SID: 164250848
• PubChem CID: 3846406

理论计算性质

• Acid pKa: 4.1078196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2430892
• LogD (pH = 7.4): -2.9310021
• Log P: 0.16319525
• 摩尔折射率: 62.4754 cm^3
• 极化性: 23.373142 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2
• 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