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

• ChemBase ID: 532677
• Molecular Formular: C19H21ClN4O2
• Molecular Mass: 372.84864
• Monoisotopic Mass: 372.13530361
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)C(C)(C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C19H21ClN4O2/c1-19(2,3)18-21-16(22-26-18)11-24-9-8-15-14(10-24)17(23-25-15)12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3
• InChIKey: URFHXJMBIYCBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.491329
• LogD (pH = 7.4): 4.6800976
• Log P: 4.683123
• Molar Refractivity: 101.7917 cm^3
• Polarizability: 39.20434 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: 3.17
• LOG S: -3.62
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4