5-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-(propan-2-yl)-1,2-oxazole

• ChemBase ID: 322928
• Molecular Formular: C19H18FN3O3
• Molecular Mass: 355.3629232
• Monoisotopic Mass: 355.13321967
• SMILES: c12c(noc2CCN(C(=O)c2cc(no2)C(C)C)C1)c1c(F)cccc1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C19H18FN3O3/c1-11(2)15-9-17(26-21-15)19(24)23-8-7-16-13(10-23)18(22-25-16)12-5-3-4-6-14(12)20/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: PFJBQQWQTWPOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-(propan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 5-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-isopropyl-1,2-oxazole
• Synonyms: 3-(2-fluorophenyl)-5-[(3-isopropyl-5-isoxazolyl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9266608
• LogD (pH = 7.4): 2.9266613
• Log P: 2.9266613
• Molar Refractivity: 94.3749 cm^3
• Polarizability: 35.62443 Å^3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.79
• LOG S: -4.55
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 2