2-{[(8-hydroxyquinolin-2-yl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase编号: 780858
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: C(=O)(C(N(Cc1nc2c(O)cccc2cc1)C)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C16H21N3O2/c1-11(16(21)18(2)3)19(4)10-13-9-8-12-6-5-7-14(20)15(12)17-13/h5-9,11,20H,10H2,1-4H3
• InChIKey: YEYWXGNBSQNPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(8-hydroxyquinolin-2-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[(8-hydroxyquinolin-2-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: 2-[[(8-hydroxyquinolin-2-yl)methyl](methyl)amino]-N,N-dimethylpropanamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.315912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46701866
• LogD (pH = 7.4): 1.4766822
• Log P: 1.5373609
• 摩尔折射率: 82.1748 cm^3
• 极化性: 33.184483 Å^3
• 极化表面积: 56.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.84
• 极化表面积: 56.67 Å^2