4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 402337
• Molecular Formular: C21H19F3N2O2
• Molecular Mass: 388.3829696
• Monoisotopic Mass: 388.13986252
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCOc2c(C1)cccc2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N2O2/c1-14-18(13-26-9-10-27-19-8-3-2-5-16(19)12-26)25-20(28-14)15-6-4-7-17(11-15)21(22,23)24/h2-8,11H,9-10,12-13H2,1H3
• InChIKey: BRILHUQHGUSLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.243678
• LogD (pH = 7.4): 4.362099
• Log P: 4.435463
• Molar Refractivity: 110.1197 cm^3
• Polarizability: 37.757378 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.64
• LOG S: -4.97
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3