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

• ChemBase编号: 844386
• 分子式: C19H15N5O2S
• 平均质量: 377.4197
• 单一同位素质量: 377.09464575
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H15N5O2S/c25-16-10-14(13-4-1-2-5-15(13)24-16)18(26)22-9-6-12-11-27-19(23-12)17-20-7-3-8-21-17/h1-5,7-8,10-11H,6,9H2,(H,22,26)(H,24,25)
• InChIKey: CCGMQQNLZDINMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.357047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2249122
• LogD (pH = 7.4): 2.2249122
• Log P: 2.2249126
• 摩尔折射率: 124.0363 cm^3
• 极化性: 38.12119 Å^3
• 极化表面积: 96.87 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: 2
• Log P: 0.98
• LOG S: -2.79
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5