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

• ChemBase ID: 426102
• Molecular Formular: C16H20N2OS
• Molecular Mass: 288.4078
• Monoisotopic Mass: 288.12963427
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCSCC1
• Canonical SMILES: Cc1cccc(c1)c1nc(c(o1)C)CN1CCSCC1
• InChI: InChI=1S/C16H20N2OS/c1-12-4-3-5-14(10-12)16-17-15(13(2)19-16)11-18-6-8-20-9-7-18/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: PSJUZYMAJHREIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4664183
• LogD (pH = 7.4): 2.8723037
• Log P: 3.0369177
• Molar Refractivity: 95.4405 cm^3
• Polarizability: 33.188847 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -3.27
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3