6-fluoro-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 770891
• 分子式: C16H17FN4O2S
• 平均质量: 348.3951832
• 单一同位素质量: 348.10562502
• SMILES: c1(n(c(cn1)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C16H17FN4O2S/c1-21-10(8-19-16(21)24-2)7-18-15(23)12-6-14(22)20-13-4-3-9(17)5-11(12)13/h3-5,8,12H,6-7H2,1-2H3,(H,18,23)(H,20,22)
• InChIKey: KSXGODKFDLFAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.105204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2661808
• LogD (pH = 7.4): 1.3595841
• Log P: 1.3609462
• 摩尔折射率: 91.9349 cm^3
• 极化性: 34.019768 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: 0.71
• LOG S: -2.35
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4