4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]thiomorpholine

• ChemBase ID: 555120
• Molecular Formular: C15H15FN2O3S
• Molecular Mass: 322.3546032
• Monoisotopic Mass: 322.07874157
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCSCC1
• InChI: InChI=1S/C15H15FN2O3S/c16-11-2-1-3-12(8-11)20-10-14-17-13(9-21-14)15(19)18-4-6-22-7-5-18/h1-3,8-9H,4-7,10H2
• InChIKey: JLOJRACAGDVTQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]thiomorpholine
• IUPAC Traditional name: 4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]thiomorpholine
• Synonyms: 4-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7428089
• LogD (pH = 7.4): 1.7428089
• Log P: 1.7428089
• Molar Refractivity: 81.2465 cm^3
• Polarizability: 30.725925 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -3.19
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4