N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase ID: 324164
• Molecular Formular: C19H21F3N4O3
• Molecular Mass: 410.3902496
• Monoisotopic Mass: 410.15657521
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1onc(c1)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCc1onc(c1)C
• InChI: InChI=1S/C19H21F3N4O3/c1-12-8-14(29-25-12)10-24-17(27)9-16-18(28)23-6-7-26(16)11-13-4-2-3-5-15(13)19(20,21)22/h2-5,8,16H,6-7,9-11H2,1H3,(H,23,28)(H,24,27)
• InChIKey: HCADJUFNLSHOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC Traditional name: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• Synonyms: N-[(3-methyl-5-isoxazolyl)methyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.823282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7236504
• LogD (pH = 7.4): 0.9948393
• Log P: 0.9997585
• Molar Refractivity: 99.1807 cm^3
• Polarizability: 36.827232 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -1.86
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6