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

• ChemBase编号: 461185
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1c(cc(o1)CN(Cc1nc2c(c(c1)O)cc(cc2)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)ccc(c2)C)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C21H20N4O2/c1-14-6-7-18-17(9-14)21(26)10-15(23-18)12-25(2)13-16-11-20(24-27-16)19-5-3-4-8-22-19/h3-11H,12-13H2,1-2H3,(H,23,26)
• InChIKey: BGRSCICNVIBCSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.243182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7035148
• LogD (pH = 7.4): 3.5384793
• Log P: 3.5738983
• 摩尔折射率: 103.1893 cm^3
• 极化性: 42.039433 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: 2.66
• LOG S: -3.09
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5