1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-phenylazepane

• ChemBase ID: 708509
• Molecular Formular: C22H24FN3O
• Molecular Mass: 365.4438632
• Monoisotopic Mass: 365.19034062
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCC(c2ccccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H24FN3O/c23-20-10-4-6-17(14-20)15-21-24-22(27-25-21)16-26-12-5-9-19(11-13-26)18-7-2-1-3-8-18/h1-4,6-8,10,14,19H,5,9,11-13,15-16H2
• InChIKey: CVHMRCUXCBLWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-phenylazepane
• IUPAC Traditional name: 1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-phenylazepane
• Synonyms: 1-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenylazepane

CALCULATED PROPERTIES

JChem

• Polarizability: 39.64298 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7864811
• LogD (pH = 7.4): 4.515861
• Log P: 5.037721
• Molar Refractivity: 105.4931 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 4.7
• LOG S: -4.54