N-[(3S)-2-oxoazepan-3-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 662474
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C17H19N3O4/c21-16-13(8-4-5-9-18-16)20-17(22)14-10-24-15(19-14)11-23-12-6-2-1-3-7-12/h1-3,6-7,10,13H,4-5,8-9,11H2,(H,18,21)(H,20,22)/t13-/m0/s1
• InChIKey: ZVALCRGTBKIILE-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.213973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9723113
• LogD (pH = 7.4): 0.9723055
• Log P: 0.9723114
• Molar Refractivity: 85.4641 cm^3
• Polarizability: 32.854836 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -2.27
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 5