7,7-dimethyl-4-(propan-2-yl)-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione

• ChemBase编号: 225710
• 分子式: C12H17NO3
• 平均质量: 223.26828
• 单一同位素质量: 223.12084341
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2C(C)C
• Canonical SMILES: O=C1CC(C(C)C)C2=C(N1)C(C)(C)OC2=O
• InChI: InChI=1S/C12H17NO3/c1-6(2)7-5-8(14)13-10-9(7)11(15)16-12(10,3)4/h6-7H,5H2,1-4H3,(H,13,14)
• InChIKey: XRLDLFOQCUEXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-4-(propan-2-yl)-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione
• IUPAC传统名: 4-isopropyl-7,7-dimethyl-1H,3H,4H-furo[3,4-b]pyridine-2,5-dione

登记号

• PubChem SID: 164281620
• PubChem CID: 71753487

理论计算性质

• Acid pKa: 12.517611
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.95098466
• LogD (pH = 7.4): 0.9509818
• Log P: 0.9509847
• 摩尔折射率: 59.577 cm^3
• 极化性: 23.133545 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 1
• 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