(2S)-2-(methylamino)-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pentan-1-one

• ChemBase ID: 690678
• Molecular Formular: C19H22F3N3O2
• Molecular Mass: 381.3920896
• Monoisotopic Mass: 381.16641162
• SMILES: c12c(noc2CCN(C1)C(=O)[C@@H](NC)CCC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCC[C@@H](C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)NC
• InChI: InChI=1S/C19H22F3N3O2/c1-3-4-15(23-2)18(26)25-10-9-16-14(11-25)17(24-27-16)12-5-7-13(8-6-12)19(20,21)22/h5-8,15,23H,3-4,9-11H2,1-2H3/t15-/m0/s1
• InChIKey: OCBWBDIIADPBKQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methylamino)-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pentan-1-one
• IUPAC Traditional name: (2S)-2-(methylamino)-1-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pentan-1-one
• Synonyms: (2S)-N-methyl-1-oxo-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]pentan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11044132
• LogD (pH = 7.4): 1.5028856
• Log P: 3.1925006
• Molar Refractivity: 96.1025 cm^3
• Polarizability: 36.84601 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.55
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5