1-[(2-fluorophenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepane

• ChemBase ID: 713196
• Molecular Formular: C22H24FN3O
• Molecular Mass: 365.4438632
• Monoisotopic Mass: 365.19034062
• SMILES: n1c(cc(o1)CN1CCN(Cc2c(F)cccc2)CCC1)c1ccccc1
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H24FN3O/c23-21-10-5-4-9-19(21)16-25-11-6-12-26(14-13-25)17-20-15-22(24-27-20)18-7-2-1-3-8-18/h1-5,7-10,15H,6,11-14,16-17H2
• InChIKey: LXUNHZSCHTZDJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepane
• Synonyms: 1-(2-fluorobenzyl)-4-[(3-phenyl-5-isoxazolyl)methyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.224097
• LogD (pH = 7.4): 3.010748
• Log P: 4.0065193
• Molar Refractivity: 106.4289 cm^3
• Polarizability: 41.72978 Å^3
• Polar Surface Area: 32.51 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: 2.67
• LOG S: -3.14
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 5