1-(cyclopropylmethyl)-4-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperazine

• ChemBase ID: 638564
• Molecular Formular: C20H22F3N3O3
• Molecular Mass: 409.4021896
• Monoisotopic Mass: 409.16132624
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C20H22F3N3O3/c21-20(22,23)15-2-1-3-16(10-15)28-13-18-24-17(12-29-18)19(27)26-8-6-25(7-9-26)11-14-4-5-14/h1-3,10,12,14H,4-9,11,13H2
• InChIKey: IIGLTYHOJQMTBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperazine
• IUPAC Traditional name: 1-(cyclopropylmethyl)-4-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperazine
• Synonyms: 1-(cyclopropylmethyl)-4-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0273498
• LogD (pH = 7.4): 2.5259085
• Log P: 2.7444935
• Molar Refractivity: 99.6358 cm^3
• Polarizability: 37.23932 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.08
• LOG S: -3.56
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6