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

• ChemBase ID: 829672
• Molecular Formular: C19H22F3N3O2
• Molecular Mass: 381.3920896
• Monoisotopic Mass: 381.16641162
• SMILES: c12c(noc2CCN(C(=O)C(N(CC)C)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCN(C(C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C)C
• InChI: InChI=1S/C19H22F3N3O2/c1-4-24(3)12(2)18(26)25-10-9-16-15(11-25)17(23-27-16)13-5-7-14(8-6-13)19(20,21)22/h5-8,12H,4,9-11H2,1-3H3
• InChIKey: XEYIZQISIKSZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4295015
• LogD (pH = 7.4): 2.2000096
• Log P: 2.9652653
• Molar Refractivity: 97.0208 cm^3
• Polarizability: 36.84601 Å^3
• Polar Surface Area: 49.58 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: 2.97
• LOG S: -4.52
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4