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

• ChemBase编号: 225229
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)NC2=C1C(=O)OC2(C)C
• InChI: InChI=1S/C16H17NO4/c1-16(2)14-13(15(19)21-16)11(8-12(18)17-14)9-4-6-10(20-3)7-5-9/h4-7,11H,8H2,1-3H3,(H,17,18)
• InChIKey: PBDTUGNHJXKUTR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281139
• PubChem CID: 56698829

理论计算性质

• Acid pKa: 12.5038805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1955296
• LogD (pH = 7.4): 1.1955266
• Log P: 1.1955297
• 摩尔折射率: 76.9856 cm^3
• 极化性: 29.713776 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 2
• 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