2-(4-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,3-benzoxazole

• ChemBase ID: 838746
• Molecular Formular: C18H17N7O2
• Molecular Mass: 363.37328
• Monoisotopic Mass: 363.14437282
• SMILES: c1(nc2c(o1)cccc2)N1CCN(Cc2nc(no2)c2nccnc2)CC1
• Canonical SMILES: c1cnc(cn1)c1noc(n1)CN1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C18H17N7O2/c1-2-4-15-13(3-1)21-18(26-15)25-9-7-24(8-10-25)12-16-22-17(23-27-16)14-11-19-5-6-20-14/h1-6,11H,7-10,12H2
• InChIKey: RKZYASVBXMAZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(4-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,3-benzoxazole
• Synonyms: 2-(4-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.565411
• LogD (pH = 7.4): 2.1451037
• Log P: 2.1608973
• Molar Refractivity: 107.9561 cm^3
• Polarizability: 38.177795 Å^3
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.42
• LOG S: -1.87
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 4