2-{4-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}phenol

• ChemBase ID: 315662
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C22H23N3O5/c1-28-16-5-4-6-17(13-16)29-15-18-14-19(23-30-18)22(27)25-11-9-24(10-12-25)20-7-2-3-8-21(20)26/h2-8,13-14,26H,9-12,15H2,1H3
• InChIKey: FOCOYEPEVYNGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}phenol
• IUPAC Traditional name: 2-{4-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}phenol
• Synonyms: 2-[4-({5-[(3-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-1-piperazinyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1981945
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7851326
• LogD (pH = 7.4): 2.7847483
• Log P: 2.7854402
• Molar Refractivity: 111.9458 cm^3
• Polarizability: 41.801754 Å^3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.55
• LOG S: -4.9
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 5