1-(4-fluorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-diazepane

• ChemBase ID: 850749
• Molecular Formular: C19H19FN4O
• Molecular Mass: 338.3787632
• Monoisotopic Mass: 338.15428947
• SMILES: n1c(onc1c1ccccc1)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19FN4O/c20-16-7-9-17(10-8-16)23-11-4-12-24(14-13-23)19-21-18(22-25-19)15-5-2-1-3-6-15/h1-3,5-10H,4,11-14H2
• InChIKey: OPUUAGIMSDDYIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-diazepane
• Synonyms: 1-(4-fluorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0752206
• LogD (pH = 7.4): 5.082734
• Log P: 5.0828304
• Molar Refractivity: 107.6175 cm^3
• Polarizability: 35.716545 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -4.44
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3