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

• ChemBase ID: 501886
• Molecular Formular: C17H16FN3O3S
• Molecular Mass: 361.3906432
• Monoisotopic Mass: 361.08964061
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C17H16FN3O3S/c1-2-11-10-25-16(20-11)7-19-17(22)13-8-24-15(21-13)9-23-14-6-4-3-5-12(14)18/h3-6,8,10H,2,7,9H2,1H3,(H,19,22)
• InChIKey: YNMHDEFKIQIHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.951163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4461873
• LogD (pH = 7.4): 2.4463
• Log P: 2.4463124
• Molar Refractivity: 89.3561 cm^3
• Polarizability: 33.88308 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.61
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7