3-{3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 382681
• Molecular Formular: C18H14N4O3
• Molecular Mass: 334.32876
• Monoisotopic Mass: 334.10659033
• SMILES: c1(c(=O)n2c(nc1)cccc2)c1nc(no1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cc1noc(n1)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C18H14N4O3/c1-24-13-6-4-5-12(9-13)10-15-20-17(25-21-15)14-11-19-16-7-2-3-8-22(16)18(14)23/h2-9,11H,10H2,1H3
• InChIKey: ORPYYFVJOQAHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-{3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-[3-(3-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1244142
• LogD (pH = 7.4): 3.1244142
• Log P: 3.1244142
• Molar Refractivity: 93.284 cm^3
• Polarizability: 33.896446 Å^3
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.4
• LOG S: -2.83
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4