1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-4-(thiophene-2-carbonyl)piperazine

• ChemBase ID: 700823
• Molecular Formular: C26H25N3O2S
• Molecular Mass: 443.5606
• Monoisotopic Mass: 443.16674806
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)C(=O)c1cccs1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H25N3O2S/c1-19-23(18-28-13-15-29(16-14-28)26(30)24-8-5-17-32-24)27-25(31-19)22-11-9-21(10-12-22)20-6-3-2-4-7-20/h2-12,17H,13-16,18H2,1H3
• InChIKey: XGSXZOHYRSSZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-4-(thiophene-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-4-(thiophene-2-carbonyl)piperazine
• Synonyms: 1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-thienylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.371329
• LogD (pH = 7.4): 4.6457253
• Log P: 4.6506324
• Molar Refractivity: 138.0571 cm^3
• Polarizability: 50.407043 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.95
• LOG S: -5.52
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5