2-butyl-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 317792
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)N1CCN(c3ccc(cc3)F)CC1)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O2/c1-2-3-4-21-24-19-15-16(5-10-20(19)28-21)22(27)26-13-11-25(12-14-26)18-8-6-17(23)7-9-18/h5-10,15H,2-4,11-14H2,1H3
• InChIKey: NPPCGACHUICXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-butyl-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-butyl-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2105994
• LogD (pH = 7.4): 4.2115254
• Log P: 4.2115374
• Molar Refractivity: 106.6295 cm^3
• Polarizability: 40.970585 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.69
• LOG S: -5.65
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3