2-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)quinolin-8-ol

• ChemBase编号: 838934
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(onc1C)C)CN(Cc1nc2c(O)cccc2cc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C17H19N3O2/c1-11-15(12(2)22-19-11)10-20(3)9-14-8-7-13-5-4-6-16(21)17(13)18-14/h4-8,21H,9-10H2,1-3H3
• InChIKey: IONLWBMZSAYMEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)quinolin-8-ol
• IUPAC传统名: 2-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)quinolin-8-ol
• 别名: 2-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.316201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0817168
• LogD (pH = 7.4): 2.1919997
• Log P: 2.2701538
• 摩尔折射率: 85.7765 cm^3
• 极化性: 33.702335 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: 2.28
• LOG S: -1.73
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4