2-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-6-fluoroquinolin-4-ol

• ChemBase编号: 671885
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c1(n(ccn1)CC)CN(Cc1nc2c(c(c1)O)cc(cc2)F)C
• Canonical SMILES: CCn1ccnc1CN(Cc1cc(O)c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C17H19FN4O/c1-3-22-7-6-19-17(22)11-21(2)10-13-9-16(23)14-8-12(18)4-5-15(14)20-13/h4-9H,3,10-11H2,1-2H3,(H,20,23)
• InChIKey: CUVHDOICSCKECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-({[(1-ethylimidazol-2-yl)methyl](methyl)amino}methyl)-6-fluoroquinolin-4-ol
• 别名: 2-{[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]methyl}-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.941853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6536574
• LogD (pH = 7.4): 2.2303054
• Log P: 2.2525594
• 摩尔折射率: 86.7368 cm^3
• 极化性: 34.248974 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 2.78
• LOG S: -2.86
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5