6-fluoro-2-({[3-(4-methyl-1,3-thiazol-2-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 596637
• Molecular Formular: C17H18FN3OS
• Molecular Mass: 331.4077232
• Monoisotopic Mass: 331.11546143
• SMILES: n1c(scc1C)CCCNCc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCCc1scc(n1)C
• InChI: InChI=1S/C17H18FN3OS/c1-11-10-23-17(20-11)3-2-6-19-9-13-8-16(22)14-7-12(18)4-5-15(14)21-13/h4-5,7-8,10,19H,2-3,6,9H2,1H3,(H,21,22)
• InChIKey: HWQOQIALQACUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-({[3-(4-methyl-1,3-thiazol-2-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-({[3-(4-methyl-1,3-thiazol-2-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 6-fluoro-2-({[3-(4-methyl-1,3-thiazol-2-yl)propyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9566555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.036436614
• LogD (pH = 7.4): 1.7498296
• Log P: 2.592556
• Molar Refractivity: 88.0963 cm^3
• Polarizability: 35.12954 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.7
• LOG S: -3.77
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6