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

• ChemBase编号: 715829
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1c(cc(o1)CN(Cc1nc2c(c(c1)O)cccc2)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C20H18N4O2/c1-24(12-15-10-20(25)17-4-2-3-5-18(17)22-15)13-16-11-19(23-26-16)14-6-8-21-9-7-14/h2-11H,12-13H2,1H3,(H,22,25)
• InChIKey: BJPMYCZTDJHINT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.023354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8031863
• LogD (pH = 7.4): 2.6384292
• Log P: 2.6746268
• 摩尔折射率: 98.5201 cm^3
• 极化性: 40.26584 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: 2.15
• LOG S: -2.55
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5