[(4-fluoro-3-methoxyphenyl)methyl](methyl)(quinoxalin-2-ylmethyl)amine

• ChemBase ID: 412000
• Molecular Formular: C18H18FN3O
• Molecular Mass: 311.3534232
• Monoisotopic Mass: 311.14339043
• SMILES: n1c(cnc2c1cccc2)CN(Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CN(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C18H18FN3O/c1-22(11-13-7-8-15(19)18(9-13)23-2)12-14-10-20-16-5-3-4-6-17(16)21-14/h3-10H,11-12H2,1-2H3
• InChIKey: BQOJVFBEFZFSKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluoro-3-methoxyphenyl)methyl](methyl)(quinoxalin-2-ylmethyl)amine
• IUPAC Traditional name: [(4-fluoro-3-methoxyphenyl)methyl](methyl)(quinoxalin-2-ylmethyl)amine
• Synonyms: (4-fluoro-3-methoxybenzyl)methyl(quinoxalin-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7943797
• LogD (pH = 7.4): 2.9501908
• Log P: 3.0314507
• Molar Refractivity: 86.7631 cm^3
• Polarizability: 34.865707 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -2.89
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5