1-[(4-fluorophenyl)methyl]-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane

• ChemBase ID: 689765
• Molecular Formular: C18H25FN4O
• Molecular Mass: 332.4157032
• Monoisotopic Mass: 332.20123966
• SMILES: n1c(onc1CCC)CN1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN4O/c1-2-4-17-20-18(24-21-17)14-23-10-3-9-22(11-12-23)13-15-5-7-16(19)8-6-15/h5-8H,2-4,9-14H2,1H3
• InChIKey: FBVXMEQHOBEBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84700376
• LogD (pH = 7.4): 2.6128287
• Log P: 3.246421
• Molar Refractivity: 94.1406 cm^3
• Polarizability: 35.348663 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.96
• LOG S: -1.47
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4