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

• ChemBase编号: 488026
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C21H18N4O2/c1-13-5-6-19-16(8-13)9-18(14(2)24-19)21(26)23-12-17-10-20(25-27-17)15-4-3-7-22-11-15/h3-11H,12H2,1-2H3,(H,23,26)
• InChIKey: OBOPTPVEULXMAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.324052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.642762
• LogD (pH = 7.4): 2.6740243
• Log P: 2.6744313
• 摩尔折射率: 102.1265 cm^3
• 极化性: 40.79815 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: 2.87
• LOG S: -4.27
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4