3-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-7-fluoro-N,N-dimethylquinolin-2-amine

• ChemBase ID: 420231
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: n1c(c(cc2c1cc(cc2)F)CNCc1cc(c(cc1)OC)OC)N(C)C
• Canonical SMILES: COc1cc(CNCc2cc3ccc(cc3nc2N(C)C)F)ccc1OC
• InChI: InChI=1S/C21H24FN3O2/c1-25(2)21-16(10-15-6-7-17(22)11-18(15)24-21)13-23-12-14-5-8-19(26-3)20(9-14)27-4/h5-11,23H,12-13H2,1-4H3
• InChIKey: GPBHKBXFXBIJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-7-fluoro-N,N-dimethylquinolin-2-amine
• IUPAC Traditional name: 3-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-7-fluoro-N,N-dimethylquinolin-2-amine
• Synonyms: 3-{[(3,4-dimethoxybenzyl)amino]methyl}-7-fluoro-N,N-dimethyl-2-quinolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2530373
• LogD (pH = 7.4): 2.9693823
• Log P: 3.9435833
• Molar Refractivity: 105.7248 cm^3
• Polarizability: 41.242107 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -4.18
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 4