5-tert-butyl-3-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole

• ChemBase ID: 518087
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)C(C)(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C19H21FN4O2/c1-19(2,3)18-21-16(22-26-18)11-24-8-7-15-14(10-24)17(23-25-15)12-5-4-6-13(20)9-12/h4-6,9H,7-8,10-11H2,1-3H3
• InChIKey: AGGWUHLHUWIHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-3-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 5-tert-butyl-3-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• Synonyms: 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0928855
• LogD (pH = 7.4): 4.2632375
• Log P: 4.265906
• Molar Refractivity: 97.2033 cm^3
• Polarizability: 37.003056 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.63
• LOG S: -3.04
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4