8-fluoro-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)quinoline-2-carboxamide

• ChemBase编号: 864805
• 分子式: C17H17FN4OS
• 平均质量: 344.4064832
• 单一同位素质量: 344.1107104
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H17FN4OS/c1-11-15(21-10-20-11)9-24-8-7-19-17(23)14-6-5-12-3-2-4-13(18)16(12)22-14/h2-6,10H,7-9H2,1H3,(H,19,23)(H,20,21)
• InChIKey: HOOSVRXKUIGXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)quinoline-2-carboxamide
• 别名: 8-fluoro-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.099307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1450518
• LogD (pH = 7.4): 1.8744363
• Log P: 1.9238272
• 摩尔折射率: 93.1643 cm^3
• 极化性: 36.201874 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.38
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6