N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase ID: 719322
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: n1c(onc1CC)c1ccc(NC(=O)N2CC(O)COCC2)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C16H20N4O4/c1-2-14-18-15(24-19-14)11-3-5-12(6-4-11)17-16(22)20-7-8-23-10-13(21)9-20/h3-6,13,21H,2,7-10H2,1H3,(H,17,22)
• InChIKey: WJNQKLJRPSERSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• Synonyms: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.675298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6129171
• LogD (pH = 7.4): 1.6129153
• Log P: 1.6129174
• Molar Refractivity: 99.3971 cm^3
• Polarizability: 33.346012 Å^3
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.42
• LOG S: -1.98
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 3