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

• ChemBase编号: 424752
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: c12c(nc(cc1O)CN(Cc1oncc1)C)ccc(c2)F
• Canonical SMILES: CN(Cc1ccno1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C15H14FN3O2/c1-19(9-12-4-5-17-21-12)8-11-7-15(20)13-6-10(16)2-3-14(13)18-11/h2-7H,8-9H2,1H3,(H,18,20)
• InChIKey: KXUUHVOIPCFHPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.94139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4224892
• LogD (pH = 7.4): 1.9847634
• Log P: 2.0019255
• 摩尔折射率: 76.1292 cm^3
• 极化性: 29.824705 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 2.02
• LOG S: -2.01
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4