4-{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}quinazoline

• ChemBase ID: 513848
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(Cc2cc(no2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)c1noc(c1)CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C22H21N5O/c1-2-6-17(7-3-1)21-14-18(28-25-21)15-26-10-12-27(13-11-26)22-19-8-4-5-9-20(19)23-16-24-22/h1-9,14,16H,10-13,15H2
• InChIKey: RYOMFEIERUPKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}quinazoline
• IUPAC Traditional name: 4-{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}quinazoline
• Synonyms: 4-{4-[(3-phenyl-5-isoxazolyl)methyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2438946
• LogD (pH = 7.4): 3.7916048
• Log P: 4.016779
• Molar Refractivity: 110.289 cm^3
• Polarizability: 43.7764 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: 2.23
• LOG S: -2.81
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4