N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 485871
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H16N4O2S/c1-20-10(9-18-16(20)23-2)8-17-15(22)12-7-14(21)19-13-6-4-3-5-11(12)13/h3-7,9H,8H2,1-2H3,(H,17,22)(H,19,21)
• InChIKey: ANYCDKSRMFGXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.359563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4723647
• LogD (pH = 7.4): 1.565749
• Log P: 1.5671104
• 摩尔折射率: 92.5711 cm^3
• 极化性: 34.122314 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.32
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4