2-methoxy-5-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrimidine

• ChemBase ID: 696722
• Molecular Formular: C19H17F3N4O2
• Molecular Mass: 390.3590896
• Monoisotopic Mass: 390.13036046
• SMILES: c12c(noc1CCN(C2)Cc1cnc(nc1)OC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ncc(cn1)CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c1-27-18-23-8-12(9-24-18)10-26-7-6-16-15(11-26)17(25-28-16)13-2-4-14(5-3-13)19(20,21)22/h2-5,8-9H,6-7,10-11H2,1H3
• InChIKey: XNKUTXQXJQUXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrimidine
• IUPAC Traditional name: 2-methoxy-5-({3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrimidine
• Synonyms: 5-[(2-methoxypyrimidin-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0188239
• LogD (pH = 7.4): 3.1643696
• Log P: 3.243378
• Molar Refractivity: 97.7642 cm^3
• Polarizability: 36.71338 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.93
• LOG S: -2.69
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4