[(2-fluorophenyl)methyl]({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine

• ChemBase ID: 327609
• Molecular Formular: C22H19FN2S
• Molecular Mass: 362.4630632
• Monoisotopic Mass: 362.12529784
• SMILES: n1c(c(cc2c1c(ccc2)C)CNCc1c(F)cccc1)c1sccc1
• Canonical SMILES: Fc1ccccc1CNCc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C22H19FN2S/c1-15-6-4-8-16-12-18(14-24-13-17-7-2-3-9-19(17)23)22(25-21(15)16)20-10-5-11-26-20/h2-12,24H,13-14H2,1H3
• InChIKey: VZDMREOHCCBKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-fluorophenyl)methyl]({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• IUPAC Traditional name: [(2-fluorophenyl)methyl]({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• Synonyms: (2-fluorobenzyl){[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.059841
• LogD (pH = 7.4): 4.7258782
• Log P: 5.8800693
• Molar Refractivity: 104.7516 cm^3
• Polarizability: 42.83897 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.89
• LOG S: -5.24
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5