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

• ChemBase ID: 530765
• Molecular Formular: C19H22F3N3O2
• Molecular Mass: 381.3920896
• Monoisotopic Mass: 381.16641162
• SMILES: c12c(noc1CCN(C2)CCC(=O)NC(C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(NC(=O)CCN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H22F3N3O2/c1-12(2)23-17(26)8-10-25-9-7-16-15(11-25)18(24-27-16)13-3-5-14(6-4-13)19(20,21)22/h3-6,12H,7-11H2,1-2H3,(H,23,26)
• InChIKey: XZOVFBCUPOESPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.283845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23162028
• LogD (pH = 7.4): 2.0051012
• Log P: 2.8264127
• Molar Refractivity: 96.7484 cm^3
• Polarizability: 36.773182 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: 2.48
• LOG S: -4.1
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5