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

• ChemBase编号: 367989
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(C(=O)N(Cc2onc(c2)C)C)cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1cc(nc2c1cccc2)c1ccncc1)C
• InChI: InChI=1S/C21H18N4O2/c1-14-11-16(27-24-14)13-25(2)21(26)18-12-20(15-7-9-22-10-8-15)23-19-6-4-3-5-17(18)19/h3-12H,13H2,1-2H3
• InChIKey: VKLRYSQLYCLTKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3661437
• LogD (pH = 7.4): 2.3844464
• Log P: 2.384686
• 摩尔折射率: 101.982 cm^3
• 极化性: 40.87094 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 1.06
• LOG S: -2.72
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4