2-{[(2-hydroxy-6-methoxyquinolin-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase编号: 687941
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN(C(C(=O)N(C)C)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN(C(C(=O)N(C)C)C)C
• InChI: InChI=1S/C17H23N3O3/c1-11(17(22)19(2)3)20(4)10-13-8-12-9-14(23-5)6-7-15(12)18-16(13)21/h6-9,11H,10H2,1-5H3,(H,18,21)
• InChIKey: PGRUCHUZMHKXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-hydroxy-6-methoxyquinolin-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[(2-hydroxy-6-methoxyquinolin-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: 2-[[(2-hydroxy-6-methoxyquinolin-3-yl)methyl](methyl)amino]-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 10.88638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23967649
• LogD (pH = 7.4): 1.450273
• Log P: 1.8926753
• 摩尔折射率: 89.4737 cm^3
• 极化性: 35.684757 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.79
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5