(1-benzothiophen-2-ylmethyl)({[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine

• ChemBase ID: 431641
• Molecular Formular: C23H17FN2S2
• Molecular Mass: 404.5228832
• Monoisotopic Mass: 404.08171877
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)F)CNCc1sc2c(c1)cccc2
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CNCc1cc2c(s1)cccc2)c1cscc1
• InChI: InChI=1S/C23H17FN2S2/c24-19-6-5-15-9-18(23(26-21(15)11-19)17-7-8-27-14-17)12-25-13-20-10-16-3-1-2-4-22(16)28-20/h1-11,14,25H,12-13H2
• InChIKey: LNUMHCPDRSWAOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)({[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)({[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• Synonyms: (1-benzothien-2-ylmethyl){[7-fluoro-2-(3-thienyl)-3-quinolinyl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3030782
• LogD (pH = 7.4): 4.709357
• Log P: 6.378406
• Molar Refractivity: 113.0505 cm^3
• Polarizability: 47.23622 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: 5.26
• LOG S: -6.28
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5