1-ethyl-4-({3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperazine

• ChemBase ID: 602990
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-2-23-9-11-24(12-10-23)14-17-13-18(22-27-17)20(26)25-8-7-19(25)15-3-5-16(21)6-4-15/h3-6,13,19H,2,7-12,14H2,1H3
• InChIKey: CZFSDKASHPCJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-({3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperazine
• IUPAC Traditional name: 1-ethyl-4-({3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperazine
• Synonyms: 1-ethyl-4-[(3-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}isoxazol-5-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.37548098
• LogD (pH = 7.4): 1.3555317
• Log P: 1.9023364
• Molar Refractivity: 102.6143 cm^3
• Polarizability: 38.43931 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.88
• LOG S: -2.47
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5