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

• ChemBase ID: 513266
• Molecular Formular: C21H22N2OS
• Molecular Mass: 350.47718
• Monoisotopic Mass: 350.14528433
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCSCC1
• Canonical SMILES: Cc1oc(nc1CN1CCSCC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H22N2OS/c1-16-20(15-23-11-13-25-14-12-23)22-21(24-16)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
• InChIKey: ZIQSQEZGDDFNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6222353
• LogD (pH = 7.4): 4.0131993
• Log P: 4.1707215
• Molar Refractivity: 115.5355 cm^3
• Polarizability: 42.452953 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.51
• LOG S: -4.68
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4