3-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)-4H-chromen-4-one

• ChemBase ID: 768905
• Molecular Formular: C23H19FN2O2
• Molecular Mass: 374.4075632
• Monoisotopic Mass: 374.14305608
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1coc2c(c1=O)cccc2)Cc1ccncc1
• InChI: InChI=1S/C23H19FN2O2/c24-20-7-5-17(6-8-20)13-26(14-18-9-11-25-12-10-18)15-19-16-28-22-4-2-1-3-21(22)23(19)27/h1-12,16H,13-15H2
• InChIKey: RVTCGHZYTPSTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)chromen-4-one
• Synonyms: 3-{[(4-fluorobenzyl)(pyridin-4-ylmethyl)amino]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9239817
• LogD (pH = 7.4): 3.8264458
• Log P: 3.8669822
• Molar Refractivity: 106.4314 cm^3
• Polarizability: 40.592133 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.3
• LOG S: -2.44
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 6