N-(1,2-oxazol-5-ylmethyl)-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 514943
• 分子式: C19H14N4O2
• 平均质量: 330.34006
• 单一同位素质量: 330.11167571
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCc1oncc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCc1ccno1
• InChI: InChI=1S/C19H14N4O2/c24-19(21-12-14-7-10-22-25-14)16-11-18(13-5-8-20-9-6-13)23-17-4-2-1-3-15(16)17/h1-11H,12H2,(H,21,24)
• InChIKey: IRTREWFPYZRUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-5-ylmethyl)-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-(1,2-oxazol-5-ylmethyl)-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-(5-isoxazolylmethyl)-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.896828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0110767
• LogD (pH = 7.4): 2.0293999
• Log P: 2.0296397
• 摩尔折射率: 92.4938 cm^3
• 极化性: 37.262352 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: 1.34
• LOG S: -2.75
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4