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

• ChemBase编号: 226084
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1cc(OCC(C)C)ccc1
• Canonical SMILES: CC(COc1cccc(c1)C1CC(=O)NC2=C1C(=O)OC2(C)C)C
• InChI: InChI=1S/C19H23NO4/c1-11(2)10-23-13-7-5-6-12(8-13)14-9-15(21)20-17-16(14)18(22)24-19(17,3)4/h5-8,11,14H,9-10H2,1-4H3,(H,20,21)
• InChIKey: BEJBXANYZQAXAI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281994
• PubChem CID: 71692063

理论计算性质

• Acid pKa: 12.503878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4398327
• LogD (pH = 7.4): 2.4398298
• Log P: 2.439833
• 摩尔折射率: 90.7298 cm^3
• 极化性: 35.22424 Å^3
• 极化表面积: 64.63 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