3-benzoyl-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine

• ChemBase ID: 619562
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c12c(N3CC(C(=O)c4ccccc4)CCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-2-15-22-16-18(20-12-21-19(16)25-15)23-10-6-9-14(11-23)17(24)13-7-4-3-5-8-13/h3-5,7-8,12,14H,2,6,9-11H2,1H3
• InChIKey: HORMDDMHGXBJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine
• IUPAC Traditional name: 3-benzoyl-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine
• Synonyms: [1-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-3-piperidinyl](phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.264984
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2729967
• LogD (pH = 7.4): 3.273174
• Log P: 3.2731762
• Molar Refractivity: 95.1947 cm^3
• Polarizability: 36.09526 Å^3
• Polar Surface Area: 72.12 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: 2.06
• LOG S: -3.41
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4