2,6,8-trimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 819940
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c12c(nc(cc1C(=O)NCc1cc(no1)c1ncccc1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C22H20N4O2/c1-13-8-14(2)21-17(9-13)18(10-15(3)25-21)22(27)24-12-16-11-20(26-28-16)19-6-4-5-7-23-19/h4-11H,12H2,1-3H3,(H,24,27)
• InChIKey: GNDVIGUCRWRYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 2,6,8-trimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}quinoline-4-carboxamide
• 别名: 2,6,8-trimethyl-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.016649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5682387
• LogD (pH = 7.4): 3.5736337
• Log P: 3.573703
• 摩尔折射率: 106.7957 cm^3
• 极化性: 42.572483 Å^3
• 极化表面积: 80.91 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: 2.54
• LOG S: -4.08
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4