N-(2-{[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}ethyl)acetamide

• ChemBase ID: 500527
• Molecular Formular: C15H15ClFN3O4
• Molecular Mass: 355.7487032
• Monoisotopic Mass: 355.07351188
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C15H15ClFN3O4/c1-9(21)18-4-5-19-15(22)12-7-24-14(20-12)8-23-13-3-2-10(17)6-11(13)16/h2-3,6-7H,4-5,8H2,1H3,(H,18,21)(H,19,22)
• InChIKey: DXPZXKVYXZBOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}ethyl)acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.198629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7838815
• LogD (pH = 7.4): 0.78387547
• Log P: 0.7838816
• Molar Refractivity: 83.1881 cm^3
• Polarizability: 31.65856 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -3.65
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7