4-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-N,N-dimethylbutanamide

• ChemBase编号: 470853
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c12c(c(cc(n1)CNCCCC(=O)N(C)C)O)cccc2F
• Canonical SMILES: O=C(N(C)C)CCCNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H20FN3O2/c1-20(2)15(22)7-4-8-18-10-11-9-14(21)12-5-3-6-13(17)16(12)19-11/h3,5-6,9,18H,4,7-8,10H2,1-2H3,(H,19,21)
• InChIKey: BTKDGWNCQBXPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-N,N-dimethylbutanamide
• IUPAC传统名: 4-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-N,N-dimethylbutanamide
• 别名: 4-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-N,N-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 9.979822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3969396
• LogD (pH = 7.4): 0.32196882
• Log P: 1.1335292
• 摩尔折射率: 82.057 cm^3
• 极化性: 32.824203 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.64
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6