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

• ChemBase编号: 664145
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H18N4O2/c1-2-15-11-16(27-25-15)13-23-21(26)18-12-20(14-7-9-22-10-8-14)24-19-6-4-3-5-17(18)19/h3-12H,2,13H2,1H3,(H,23,26)
• InChIKey: BMDMLICCYASVHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.904255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.84298
• LogD (pH = 7.4): 2.8613057
• Log P: 2.8615458
• 摩尔折射率: 101.7122 cm^3
• 极化性: 40.870686 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: 2.33
• LOG S: -3.8
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5