6-fluoro-4-hydroxy-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide

• ChemBase ID: 522532
• Molecular Formular: C16H14FN3O3S
• Molecular Mass: 347.3640632
• Monoisotopic Mass: 347.07399054
• SMILES: c1(C(=O)N(Cc2nccs2)CCO)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: OCCN(C(=O)c1cnc2c(c1O)cc(cc2)F)Cc1nccs1
• InChI: InChI=1S/C16H14FN3O3S/c17-10-1-2-13-11(7-10)15(22)12(8-19-13)16(23)20(4-5-21)9-14-18-3-6-24-14/h1-3,6-8,21H,4-5,9H2,(H,19,22)
• InChIKey: DYZPYRIHAQVALF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-hydroxy-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide
• IUPAC Traditional name: 6-fluoro-4-hydroxy-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide
• Synonyms: 6-fluoro-4-hydroxy-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.852036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6839616
• LogD (pH = 7.4): 1.6696051
• Log P: 1.6843599
• Molar Refractivity: 86.4887 cm^3
• Polarizability: 33.63104 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.87
• LOG S: -4.18
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 5