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

• ChemBase编号: 225118
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C1CC(=O)NC2=C1C(=O)OC2(C)C
• InChI: InChI=1S/C17H19NO5/c1-17(2)15-14(16(20)23-17)10(8-13(19)18-15)9-5-6-11(21-3)12(7-9)22-4/h5-7,10H,8H2,1-4H3,(H,18,19)
• InChIKey: DYWVYGLQBFFOBV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281028
• PubChem CID: 56698850

理论计算性质

• Acid pKa: 12.503878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0378584
• LogD (pH = 7.4): 1.0378554
• Log P: 1.0378584
• 摩尔折射率: 83.4488 cm^3
• 极化性: 32.254578 Å^3
• 极化表面积: 73.86 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