2-(3-fluorophenoxymethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 554712
• Molecular Formular: C16H14FN3O3S
• Molecular Mass: 347.3640632
• Monoisotopic Mass: 347.07399054
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1nc(cs1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C16H14FN3O3S/c1-10-9-24-15(19-10)6-18-16(21)13-7-23-14(20-13)8-22-12-4-2-3-11(17)5-12/h2-5,7,9H,6,8H2,1H3,(H,18,21)
• InChIKey: LIUOCMPPXFRNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenoxymethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(3-fluorophenoxymethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(3-fluorophenoxy)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.951836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7456284
• LogD (pH = 7.4): 1.745764
• Log P: 1.7457767
• Molar Refractivity: 84.7292 cm^3
• Polarizability: 32.06193 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -4.58
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6