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

• ChemBase ID: 774717
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: c1(nc(c(o1)C)CN1CCSCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCSCC1
• InChI: InChI=1S/C18H24N2O3S/c1-12-16(21-3)6-5-14(17(12)22-4)18-19-15(13(2)23-18)11-20-7-9-24-10-8-20/h5-6H,7-11H2,1-4H3
• InChIKey: WFGLFBCCNXKOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2316312
• LogD (pH = 7.4): 2.5817142
• Log P: 2.721575
• Molar Refractivity: 108.3669 cm^3
• Polarizability: 38.215267 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.64
• LOG S: -2.94
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3