3-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl](methyl)amino}-N-methylbutanamide

• ChemBase编号: 708011
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c12c(nc(cc1O)CN(C(CC(=O)NC)C)C)ccc(c2)F
• Canonical SMILES: CNC(=O)CC(N(Cc1cc(O)c2c(n1)ccc(c2)F)C)C
• InChI: InChI=1S/C16H20FN3O2/c1-10(6-16(22)18-2)20(3)9-12-8-15(21)13-7-11(17)4-5-14(13)19-12/h4-5,7-8,10H,6,9H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: ARUGEPBPYVHYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl](methyl)amino}-N-methylbutanamide
• IUPAC传统名: 3-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl](methyl)amino}-N-methylbutanamide
• 别名: 3-[[(6-fluoro-4-hydroxyquinolin-2-yl)methyl](methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 9.98673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53365195
• LogD (pH = 7.4): 1.1195921
• Log P: 1.5412103
• 摩尔折射率: 82.1188 cm^3
• 极化性: 32.818054 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: 1.77
• LOG S: -2.94
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5