3-{[(7-hydroxyquinolin-3-yl)methyl](methyl)amino}-N-methylpropanamide

• ChemBase编号: 434766
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1c2cc(ccc2cc(c1)CN(CCC(=O)NC)C)O
• Canonical SMILES: CNC(=O)CCN(Cc1cnc2c(c1)ccc(c2)O)C
• InChI: InChI=1S/C15H19N3O2/c1-16-15(20)5-6-18(2)10-11-7-12-3-4-13(19)8-14(12)17-9-11/h3-4,7-9,19H,5-6,10H2,1-2H3,(H,16,20)
• InChIKey: LSXXPTYCVKVJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(7-hydroxyquinolin-3-yl)methyl](methyl)amino}-N-methylpropanamide
• IUPAC传统名: 3-{[(7-hydroxyquinolin-3-yl)methyl](methyl)amino}-N-methylpropanamide
• 别名: N~3~-[(7-hydroxyquinolin-3-yl)methyl]-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 9.039299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.075852
• LogD (pH = 7.4): -0.36998567
• Log P: 0.32216167
• 摩尔折射率: 78.0058 cm^3
• 极化性: 31.332006 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.36
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5