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

• ChemBase编号: 555815
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: n1c(noc1C)CN(Cc1nc2c(c(c1)O)cc(cc2)F)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H17FN4O2/c1-3-21(9-16-18-10(2)23-20-16)8-12-7-15(22)13-6-11(17)4-5-14(13)19-12/h4-7H,3,8-9H2,1-2H3,(H,19,22)
• InChIKey: DGXKKQYBPQGORM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.94028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6227329
• LogD (pH = 7.4): 2.6587367
• Log P: 2.6604748
• 摩尔折射率: 84.1258 cm^3
• 极化性: 32.567432 Å^3
• 极化表面积: 75.28 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: 1
• Log P: 2.68
• LOG S: -2.79
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5