6-fluoro-2-({[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 780216
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: c12c(nc(cc1O)CNCc1noc(c1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCc1noc(c1)C
• InChI: InChI=1S/C15H14FN3O2/c1-9-4-12(19-21-9)8-17-7-11-6-15(20)13-5-10(16)2-3-14(13)18-11/h2-6,17H,7-8H2,1H3,(H,18,20)
• InChIKey: GWCYISBJXXFDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({[(5-methylisoxazol-3-yl)methyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.942247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3621142
• LogD (pH = 7.4): 1.960885
• Log P: 1.9799095
• 摩尔折射率: 75.5845 cm^3
• 极化性: 29.748657 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -2.04
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4