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

• ChemBase ID: 591852
• Molecular Formular: C15H17ClN2OS
• Molecular Mass: 308.82628
• Monoisotopic Mass: 308.07501185
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCSCC1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1CCSCC1
• InChI: InChI=1S/C15H17ClN2OS/c1-11-14(10-18-5-7-20-8-6-18)17-15(19-11)12-3-2-4-13(16)9-12/h2-4,9H,5-8,10H2,1H3
• InChIKey: DYHSXGYNOIXSNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6061434
• LogD (pH = 7.4): 2.9784036
• Log P: 3.1275408
• Molar Refractivity: 95.2041 cm^3
• Polarizability: 33.275494 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: 3.58
• LOG S: -3.5
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3