1-[(3-chlorophenyl)methyl]-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazine

• ChemBase ID: 718221
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: c12c(N3CCN(Cc4cc(Cl)ccc4)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN5O/c1-2-15-22-16-17(20-12-21-18(16)25-15)24-8-6-23(7-9-24)11-13-4-3-5-14(19)10-13/h3-5,10,12H,2,6-9,11H2,1H3
• InChIKey: CMNGSLFPEDFLAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazine
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazine
• Synonyms: 7-[4-(3-chlorobenzyl)-1-piperazinyl]-2-ethyl[1,3]oxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0564716
• LogD (pH = 7.4): 3.347387
• Log P: 3.4655564
• Molar Refractivity: 98.6172 cm^3
• Polarizability: 37.59467 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.27
• LOG S: -2.74
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4