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

• ChemBase ID: 422692
• Molecular Formular: C19H22F3N3O2
• Molecular Mass: 381.3920896
• Monoisotopic Mass: 381.16641162
• SMILES: c12c(noc2CCN(C1)C(C(=O)NC(C)C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(NC(=O)C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C)C
• InChI: InChI=1S/C19H22F3N3O2/c1-11(2)23-18(26)12(3)25-9-8-16-15(10-25)17(24-27-16)13-4-6-14(7-5-13)19(20,21)22/h4-7,11-12H,8-10H2,1-3H3,(H,23,26)
• InChIKey: JVYZKFNEFGRWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-2-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propanamide
• IUPAC Traditional name: N-isopropyl-2-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propanamide
• Synonyms: N-isopropyl-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0239725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.742871
• LogD (pH = 7.4): 3.038432
• Log P: 3.1581643
• Molar Refractivity: 96.5429 cm^3
• Polarizability: 36.773182 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -4.76
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4