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

• ChemBase ID: 728638
• Molecular Formular: C16H21FN4O
• Molecular Mass: 304.3625432
• Monoisotopic Mass: 304.16993953
• SMILES: c1(nc(on1)CC)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCc1onc(n1)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN4O/c1-2-15-18-16(19-22-15)21-9-3-8-20(10-11-21)12-13-4-6-14(17)7-5-13/h4-7H,2-3,8-12H2,1H3
• InChIKey: RTCUUDNACWEOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0006315
• LogD (pH = 7.4): 2.6557715
• Log P: 3.0359564
• Molar Refractivity: 85.8608 cm^3
• Polarizability: 31.295816 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -1.84
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4