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

• ChemBase ID: 430730
• Molecular Formular: C20H24F3N3O
• Molecular Mass: 379.4192696
• Monoisotopic Mass: 379.18714706
• SMILES: c12c(noc1CCN(C2)CCC1N(CCC1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN1CCCC1CCN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-25-10-2-3-16(25)8-11-26-12-9-18-17(13-26)19(24-27-18)14-4-6-15(7-5-14)20(21,22)23/h4-7,16H,2-3,8-13H2,1H3
• InChIKey: OAOKIILEDPEIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(2-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethyl)pyrrolidine
• IUPAC Traditional name: 1-methyl-2-(2-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethyl)pyrrolidine
• Synonyms: 5-[2-(1-methylpyrrolidin-2-yl)ethyl]-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): -1.5711539
• LogD (pH = 7.4): 0.9224531
• Log P: 3.4654691
• Molar Refractivity: 100.1738 cm^3
• Polarizability: 38.13542 Å^3
• Polar Surface Area: 32.51 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: 3.3
• LOG S: -3.78
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4