6-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}quinoxaline

• ChemBase ID: 551396
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)c1cc2nccnc2cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H21FN4O/c22-18-5-2-16(3-6-18)15-25-10-1-11-26(13-12-25)21(27)17-4-7-19-20(14-17)24-9-8-23-19/h2-9,14H,1,10-13,15H2
• InChIKey: RWXYNIADQJMGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}quinoxaline
• IUPAC Traditional name: 6-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}quinoxaline
• Synonyms: 6-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.688661
• LogD (pH = 7.4): 2.1665256
• Log P: 2.3713253
• Molar Refractivity: 102.0667 cm^3
• Polarizability: 39.975758 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -3.04
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3