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

• ChemBase编号: 388680
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1c(cc(o1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)CC)c1cnccc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C22H20N4O2/c1-3-15-6-7-20-18(10-15)19(9-14(2)25-20)22(27)24-13-17-11-21(26-28-17)16-5-4-8-23-12-16/h4-12H,3,13H2,1-2H3,(H,24,27)
• InChIKey: BRAGBCCOISZMFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.836759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0976362
• LogD (pH = 7.4): 3.118726
• Log P: 3.119
• 摩尔折射率: 106.7275 cm^3
• 极化性: 42.64447 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.19
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5