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

• ChemBase ID: 362212
• Molecular Formular: C19H21F3N4O3
• Molecular Mass: 410.3902496
• Monoisotopic Mass: 410.15657521
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)Cc1ccon1
• InChI: InChI=1S/C19H21F3N4O3/c1-25(12-14-6-9-29-24-14)17(27)10-16-18(28)23-7-8-26(16)11-13-4-2-3-5-15(13)19(20,21)22/h2-6,9,16H,7-8,10-12H2,1H3,(H,23,28)
• InChIKey: VDOXIHXQNDLCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.245715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92855936
• LogD (pH = 7.4): 1.2474117
• Log P: 1.2535352
• Molar Refractivity: 99.0862 cm^3
• Polarizability: 36.900238 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -0.77
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 6