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

• ChemBase编号: 226321
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1cc(OC(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC(C)C)C1CC(=O)NC2=C1C(=O)OC2(C)C
• InChI: InChI=1S/C19H23NO5/c1-10(2)24-14-8-11(6-7-13(14)23-5)12-9-15(21)20-17-16(12)18(22)25-19(17,3)4/h6-8,10,12H,9H2,1-5H3,(H,20,21)
• InChIKey: DGOZDXJXDGBEEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methoxy-3-(propan-2-yloxy)phenyl]-7,7-dimethyl-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione
• IUPAC传统名: 4-(3-isopropoxy-4-methoxyphenyl)-7,7-dimethyl-1H,3H,4H-furo[3,4-b]pyridine-2,5-dione

登记号

• PubChem SID: 164282231
• PubChem CID: 71692269

理论计算性质

• Acid pKa: 12.503878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8112413
• LogD (pH = 7.4): 1.8112383
• Log P: 1.8112414
• 摩尔折射率: 92.6162 cm^3
• 极化性: 35.92218 Å^3
• 极化表面积: 73.86 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