(2-hydroxy-6-methoxyquinolin-3-yl)methyl 2-methylpropanoate

• ChemBase编号: 200916
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: n1c(c(cc2c1ccc(c2)OC)COC(=O)C(C)C)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)COC(=O)C(C)C
• InChI: InChI=1S/C15H17NO4/c1-9(2)15(18)20-8-11-6-10-7-12(19-3)4-5-13(10)16-14(11)17/h4-7,9H,8H2,1-3H3,(H,16,17)
• InChIKey: GYCLTPIGVDWVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-hydroxy-6-methoxyquinolin-3-yl)methyl 2-methylpropanoate
• IUPAC传统名: (2-hydroxy-6-methoxyquinolin-3-yl)methyl 2-methylpropanoate

登记号

• PubChem SID: 164256826
• PubChem CID: 908665

理论计算性质

• Acid pKa: 11.26866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1813657
• LogD (pH = 7.4): 3.1813605
• Log P: 3.1814191
• 摩尔折射率: 73.9057 cm^3
• 极化性: 30.02704 Å^3
• 极化表面积: 68.65 Å^2
• 可自由旋转的化学键: 5
• 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