ethyl 2-acetamido-7,7-dimethyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylate

• ChemBase编号: 186029
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c1(c(cc2c(n1)CC(OC2)(C)C)C(=O)OCC)NC(=O)C
• Canonical SMILES: CCOC(=O)c1cc2COC(Cc2nc1NC(=O)C)(C)C
• InChI: InChI=1S/C15H20N2O4/c1-5-20-14(19)11-6-10-8-21-15(3,4)7-12(10)17-13(11)16-9(2)18/h6H,5,7-8H2,1-4H3,(H,16,17,18)
• InChIKey: KITCJXCUOOTGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-acetamido-7,7-dimethyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-acetamido-7,7-dimethyl-5H,8H-pyrano[4,3-b]pyridine-3-carboxylate

登记号

• PubChem SID: 164241939
• PubChem CID: 929219

理论计算性质

• Acid pKa: 11.492116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2403905
• LogD (pH = 7.4): 2.2406297
• Log P: 2.2406666
• 摩尔折射率: 79.2074 cm^3
• 极化性: 29.71396 Å^3
• 极化表面积: 77.52 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: Derivatives & analogs of Natural Compounds