2-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol

• ChemBase编号: 546939
• 分子式: C15H15FN4O2
• 平均质量: 302.3036032
• 单一同位素质量: 302.11790396
• SMILES: n1nc(oc1CNCc1nc2c(c(c1)O)cc(cc2)F)CC
• Canonical SMILES: CCc1nnc(o1)CNCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C15H15FN4O2/c1-2-14-19-20-15(22-14)8-17-7-10-6-13(21)11-5-9(16)3-4-12(11)18-10/h3-6,17H,2,7-8H2,1H3,(H,18,21)
• InChIKey: OHDHSFGNZASQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol
• 别名: 2-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.941215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0232874
• LogD (pH = 7.4): 1.2081757
• Log P: 1.2125376
• 摩尔折射率: 78.8352 cm^3
• 极化性: 30.731949 Å^3
• 极化表面积: 84.07 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: 6
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.29
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5