4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2-dimethylpiperazine

• ChemBase ID: 341237
• Molecular Formular: C17H21F2N3O
• Molecular Mass: 321.3649464
• Monoisotopic Mass: 321.16526875
• SMILES: c1(nc(c(o1)C)CN1CC(N(CC1)C)C)c1c(ccc(c1)F)F
• Canonical SMILES: CN1CCN(CC1C)Cc1nc(oc1C)c1cc(F)ccc1F
• InChI: InChI=1S/C17H21F2N3O/c1-11-9-22(7-6-21(11)3)10-16-12(2)23-17(20-16)14-8-13(18)4-5-15(14)19/h4-5,8,11H,6-7,9-10H2,1-3H3
• InChIKey: XYEVBQPXAQOXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2-dimethylpiperazine
• IUPAC Traditional name: 4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2-dimethylpiperazine
• Synonyms: 4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1967509
• LogD (pH = 7.4): 1.9657776
• Log P: 2.7114358
• Molar Refractivity: 95.9409 cm^3
• Polarizability: 32.90305 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.15
• LOG S: -1.97
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 3