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

• ChemBase ID: 550187
• Molecular Formular: C16H16FN3O4
• Molecular Mass: 333.3143432
• Monoisotopic Mass: 333.11248423
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC(=O)NCCC1
• Canonical SMILES: O=C1NCCCN(C1)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C16H16FN3O4/c17-11-3-1-4-12(7-11)23-10-15-19-13(9-24-15)16(22)20-6-2-5-18-14(21)8-20/h1,3-4,7,9H,2,5-6,8,10H2,(H,18,21)
• InChIKey: HTXFMKHMEYVNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.957648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16480173
• LogD (pH = 7.4): 0.16480069
• Log P: 0.16480175
• Molar Refractivity: 81.5863 cm^3
• Polarizability: 30.792427 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.99
• LOG S: -1.24
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4