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

• ChemBase编号: 225214
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1cnccc1
• Canonical SMILES: O=C1CC(c2cccnc2)C2=C(N1)C(C)(C)OC2=O
• InChI: InChI=1S/C14H14N2O3/c1-14(2)12-11(13(18)19-14)9(6-10(17)16-12)8-4-3-5-15-7-8/h3-5,7,9H,6H2,1-2H3,(H,16,17)
• InChIKey: CPISANUKPIHHSC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281124
• PubChem CID: 56723762

理论计算性质

• Acid pKa: 12.50376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.054710303
• LogD (pH = 7.4): 0.13438202
• Log P: 0.13552849
• 摩尔折射率: 68.3655 cm^3
• 极化性: 26.303417 Å^3
• 极化表面积: 68.29 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: Rare Derivatives of Natural Compounds