2-(4-methylphenoxy)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 581102
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)COc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c1-16-6-8-17(9-7-16)27-14-20(26)24-10-12-25(13-11-24)21-18-4-2-3-5-19(18)22-15-23-21/h2-9,15H,10-14H2,1H3
• InChIKey: CUUQXIQAQWIBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxy)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-methylphenoxy)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethanone
• Synonyms: 4-{4-[(4-methylphenoxy)acetyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.562807
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1654265
• LogD (pH = 7.4): 3.2309973
• Log P: 3.2319028
• Molar Refractivity: 104.8672 cm^3
• Polarizability: 40.753838 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -3.72
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4