[(4-fluorophenyl)methyl]({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine

• ChemBase ID: 565740
• Molecular Formular: C22H19FN2S2
• Molecular Mass: 394.5280632
• Monoisotopic Mass: 394.09736884
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCc1ccc(F)cc1)c1sccc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCc1ccc(cc1)F)c1cccs1
• InChI: InChI=1S/C22H19FN2S2/c1-26-19-9-6-16-11-17(14-24-13-15-4-7-18(23)8-5-15)22(25-20(16)12-19)21-3-2-10-27-21/h2-12,24H,13-14H2,1H3
• InChIKey: VWYPKKWUEFMLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl]({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• IUPAC Traditional name: [(4-fluorophenyl)methyl]({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• Synonyms: (4-fluorobenzyl){[7-(methylthio)-2-(2-thienyl)-3-quinolinyl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9276943
• LogD (pH = 7.4): 4.3496623
• Log P: 5.9948654
• Molar Refractivity: 112.4693 cm^3
• Polarizability: 45.946854 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.95
• LOG S: -5.7
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5