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

• ChemBase ID: 605738
• Molecular Formular: C15H14ClFN2O3S
• Molecular Mass: 356.7996632
• Monoisotopic Mass: 356.03976922
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N1CCSCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N1CCSCC1
• InChI: InChI=1S/C15H14ClFN2O3S/c16-11-7-10(17)1-2-13(11)21-9-14-18-12(8-22-14)15(20)19-3-5-23-6-4-19/h1-2,7-8H,3-6,9H2
• InChIKey: ZJQWWFYPFAEZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3468537
• LogD (pH = 7.4): 2.3468537
• Log P: 2.3468537
• Molar Refractivity: 86.0513 cm^3
• Polarizability: 32.69308 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: 2.08
• LOG S: -4.09
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4