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

• ChemBase ID: 864805
• Molecular Formular: C17H17FN4OS
• Molecular Mass: 344.4064832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)quinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)quinoline-2-carboxamide
• Synonyms: 8-fluoro-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.099307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1450518
• LogD (pH = 7.4): 1.8744363
• Log P: 1.9238272
• Molar Refractivity: 93.1643 cm^3
• Polarizability: 36.201874 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -3.38
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6