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

• ChemBase ID: 466634
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: c1(nc(c(o1)C)CN1CCSCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCSCC1
• InChI: InChI=1S/C17H22N2O2S/c1-3-20-16-7-5-4-6-14(16)17-18-15(13(2)21-17)12-19-8-10-22-11-9-19/h4-7H,3,8-12H2,1-2H3
• InChIKey: LGJWKYKLGGMMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2361912
• LogD (pH = 7.4): 2.5837748
• Log P: 2.722633
• Molar Refractivity: 101.6111 cm^3
• Polarizability: 35.777405 Å^3
• Polar Surface Area: 38.5 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: 2.61
• LOG S: -3.08
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3