3-({[(3-fluorophenyl)methyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine

• ChemBase ID: 841321
• Molecular Formular: C22H26FN3O3
• Molecular Mass: 399.4585432
• Monoisotopic Mass: 399.19581993
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNCc1cc(F)ccc1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCc1cccc(c1)F)c(n2)N(C)C
• InChI: InChI=1S/C22H26FN3O3/c1-26(2)22-15(13-24-12-14-7-6-8-16(23)9-14)10-17-18(25-22)11-19(27-3)21(29-5)20(17)28-4/h6-11,24H,12-13H2,1-5H3
• InChIKey: NTOPUEKFGQENKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3-fluorophenyl)methyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• IUPAC Traditional name: 3-({[(3-fluorophenyl)methyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• Synonyms: 3-{[(3-fluorobenzyl)amino]methyl}-5,6,7-trimethoxy-N,N-dimethyl-2-quinolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.91178167
• LogD (pH = 7.4): 2.813614
• Log P: 3.785912
• Molar Refractivity: 112.188 cm^3
• Polarizability: 43.757507 Å^3
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.95
• LOG S: -4.6
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 4