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

• ChemBase ID: 780952
• Molecular Formular: C19H20F2N4O2
• Molecular Mass: 374.3845064
• Monoisotopic Mass: 374.15543234
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)C(C)(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C19H20F2N4O2/c1-19(2,3)18-22-16(23-27-18)10-25-7-6-15-12(9-25)17(24-26-15)11-4-5-13(20)14(21)8-11/h4-5,8H,6-7,9-10H2,1-3H3
• InChIKey: MZRSPDNUPQXJMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-3-{[3-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2728834
• LogD (pH = 7.4): 4.4108014
• Log P: 4.412876
• Molar Refractivity: 97.4197 cm^3
• Polarizability: 36.71903 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: 2.47
• LOG S: -3.03
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4