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

• ChemBase ID: 465620
• Molecular Formular: C20H22F3N3O2
• Molecular Mass: 393.4027896
• Monoisotopic Mass: 393.16641162
• SMILES: c12c(noc1CCN(C2)C(=O)CCN1CCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)CCN1CCCC1
• InChI: InChI=1S/C20H22F3N3O2/c21-20(22,23)15-5-3-14(4-6-15)19-16-13-26(12-7-17(16)28-24-19)18(27)8-11-25-9-1-2-10-25/h3-6H,1-2,7-13H2
• InChIKey: LEWQQDLOZOAGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)-1-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• Synonyms: 5-(3-pyrrolidin-1-ylpropanoyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.65247786
• LogD (pH = 7.4): 0.7570705
• Log P: 2.6825035
• Molar Refractivity: 100.0187 cm^3
• Polarizability: 37.962273 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: 2.9
• LOG S: -4.54
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4