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

• ChemBase ID: 421066
• Molecular Formular: C19H21ClN4O2
• Molecular Mass: 372.84864
• Monoisotopic Mass: 372.13530361
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)CC(C)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(Cc1onc(n1)CN1CCc2c(C1)c(no2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H21ClN4O2/c1-12(2)9-18-21-17(22-26-18)11-24-8-7-16-15(10-24)19(23-25-16)13-3-5-14(20)6-4-13/h3-6,12H,7-11H2,1-2H3
• InChIKey: JFXQRDYVVXATNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0742865
• LogD (pH = 7.4): 4.2813215
• Log P: 4.2847176
• Molar Refractivity: 101.8658 cm^3
• Polarizability: 39.20476 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.36
• LOG S: -3.78
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5