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

• ChemBase ID: 765621
• Molecular Formular: C22H19FN2OS
• Molecular Mass: 378.4624632
• Monoisotopic Mass: 378.12021246
• SMILES: n1c(c(cc2c1cc(cc2)F)CNCc1cscc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(F)ccc2cc1CNCc1cscc1
• InChI: InChI=1S/C22H19FN2OS/c1-26-20-4-2-3-17(10-20)22-18(13-24-12-15-7-8-27-14-15)9-16-5-6-19(23)11-21(16)25-22/h2-11,14,24H,12-13H2,1H3
• InChIKey: YAFNGHDVNCCRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: {[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}(thiophen-3-ylmethyl)amine
• Synonyms: 1-[7-fluoro-2-(3-methoxyphenyl)-3-quinolinyl]-N-(3-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1782398
• LogD (pH = 7.4): 3.655996
• Log P: 5.2122707
• Molar Refractivity: 106.3895 cm^3
• Polarizability: 43.53933 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.21
• LOG S: -4.66
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5