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

• ChemBase ID: 491920
• Molecular Formular: C20H18F3N3O
• Molecular Mass: 373.3716296
• Monoisotopic Mass: 373.14019687
• SMILES: c12c(noc1CCN(C2)Cc1ncccc1C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1cccnc1CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N3O/c1-13-3-2-9-24-17(13)12-26-10-8-18-16(11-26)19(25-27-18)14-4-6-15(7-5-14)20(21,22)23/h2-7,9H,8,10-12H2,1H3
• InChIKey: ONHWMUYUUYIZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6311393
• LogD (pH = 7.4): 3.9086401
• Log P: 4.0229945
• Molar Refractivity: 97.0528 cm^3
• Polarizability: 36.75419 Å^3
• Polar Surface Area: 42.16 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: 2.9
• LOG S: -2.09
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3