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

• ChemBase ID: 679378
• Molecular Formular: C27H27N3O3
• Molecular Mass: 441.52158
• Monoisotopic Mass: 441.20524174
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1ccccc1O)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C27H27N3O3/c1-20-24(19-29-14-16-30(17-15-29)25-12-5-6-13-26(25)31)28-27(32-20)21-8-7-11-23(18-21)33-22-9-3-2-4-10-22/h2-13,18,31H,14-17,19H2,1H3
• InChIKey: BRRYHBIKYNCPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.852395
• LogD (pH = 7.4): 5.0139084
• Log P: 5.097299
• Molar Refractivity: 139.8095 cm^3
• Polarizability: 50.031902 Å^3
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.74
• LOG S: -5.93
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 6