2-oxo-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 544171
• 分子式: C20H16N4O2S
• 平均质量: 376.43164
• 单一同位素质量: 376.09939677
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C20H16N4O2S/c25-18-11-16(15-3-1-2-4-17(15)24-18)19(26)22-10-7-14-12-27-20(23-14)13-5-8-21-9-6-13/h1-6,8-9,11-12H,7,10H2,(H,22,26)(H,24,25)
• InChIKey: CNEYPLZTDAOXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.363888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0105114
• LogD (pH = 7.4): 2.0137691
• Log P: 2.0138113
• 摩尔折射率: 114.9402 cm^3
• 极化性: 39.628685 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.57
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5