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

• ChemBase ID: 846838
• Molecular Formular: C18H19F3N2O3
• Molecular Mass: 368.3502696
• Monoisotopic Mass: 368.13477714
• SMILES: c12c(noc2CCN(C1)C(C(=O)OC)CC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCC(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C18H19F3N2O3/c1-3-14(17(24)25-2)23-9-8-15-13(10-23)16(22-26-15)11-4-6-12(7-5-11)18(19,20)21/h4-7,14H,3,8-10H2,1-2H3
• InChIKey: VQJISZMPBRPUSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8000007
• LogD (pH = 7.4): 3.6054862
• Log P: 3.6364644
• Molar Refractivity: 89.9497 cm^3
• Polarizability: 34.533257 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.63
• LOG S: -3.98
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5