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

• ChemBase ID: 320327
• Molecular Formular: C19H21F3N2O3
• Molecular Mass: 382.3768496
• Monoisotopic Mass: 382.1504272
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)N1CCCCCCC1
• InChI: InChI=1S/C19H21F3N2O3/c20-19(21,22)14-7-6-8-15(11-14)26-13-17-23-16(12-27-17)18(25)24-9-4-2-1-3-5-10-24/h6-8,11-12H,1-5,9-10,13H2
• InChIKey: HVZJEEAEPPETNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8563
• LogD (pH = 7.4): 3.8563
• Log P: 3.8563
• Molar Refractivity: 92.9877 cm^3
• Polarizability: 34.598278 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -4.29
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4