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

• ChemBase ID: 379269
• Molecular Formular: C19H22F3N3O2
• Molecular Mass: 381.3920896
• Monoisotopic Mass: 381.16641162
• SMILES: c12c(noc2CCN(C(=O)[C@H](C(C)(C)C)N)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C([C@H](C(C)(C)C)N)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c1-18(2,3)16(23)17(26)25-9-8-14-13(10-25)15(24-27-14)11-4-6-12(7-5-11)19(20,21)22/h4-7,16H,8-10,23H2,1-3H3/t16-/m1/s1
• InChIKey: ISCZLRJEHCHJHX-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3,3-dimethyl-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}butan-1-one
• IUPAC Traditional name: (2S)-2-amino-3,3-dimethyl-1-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}butan-1-one
• Synonyms: ((1S)-2,2-dimethyl-1-{[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}propyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5044016
• LogD (pH = 7.4): 2.1730597
• Log P: 3.058325
• Molar Refractivity: 95.5966 cm^3
• Polarizability: 36.84601 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.49
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 3