2-(4-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)-1,3-benzoxazole

• ChemBase ID: 733026
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c12c(nc(nc1N1CCN(c3nc4c(o3)cccc4)CC1)C)oc(n2)C
• Canonical SMILES: Cc1nc2oc(nc2c(n1)N1CCN(CC1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C18H18N6O2/c1-11-19-16(15-17(20-11)25-12(2)21-15)23-7-9-24(10-8-23)18-22-13-5-3-4-6-14(13)26-18/h3-6H,7-10H2,1-2H3
• InChIKey: GLXIYQMYQZSNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(4-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)-1,3-benzoxazole
• Synonyms: 7-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4219244
• LogD (pH = 7.4): 3.4219325
• Log P: 3.4219327
• Molar Refractivity: 95.8342 cm^3
• Polarizability: 36.91656 Å^3
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.71
• LOG S: -6.29
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 2