N-(2-oxoazepan-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 411595
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H17N3O3/c20-15-12(8-4-5-9-17-15)18-16(21)13-10-14(22-19-13)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2,(H,17,20)(H,18,21)
• InChIKey: PPNJTNBMFPMEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxoazepan-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2-oxoazepan-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-(2-oxo-3-azepanyl)-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7557745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3222235
• LogD (pH = 7.4): 1.3222219
• Log P: 1.3222235
• Molar Refractivity: 80.8076 cm^3
• Polarizability: 31.643635 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: -2.4
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 3