1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazepan-5-one

• ChemBase ID: 420160
• Molecular Formular: C16H16FN3O4
• Molecular Mass: 333.3143432
• Monoisotopic Mass: 333.11248423
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C16H16FN3O4/c17-11-2-1-3-12(8-11)23-10-15-19-13(9-24-15)16(22)20-6-4-14(21)18-5-7-20/h1-3,8-9H,4-7,10H2,(H,18,21)
• InChIKey: WFCBZOOKQNFERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazepan-5-one
• Synonyms: 1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1503725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34185472
• LogD (pH = 7.4): 0.34185407
• Log P: 0.34185475
• Molar Refractivity: 81.4203 cm^3
• Polarizability: 30.792461 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: -2.02
• LOG S: -1.22
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4