6-hydroxy-N-[4-(1H-pyrazol-1-yl)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase ID: 864326
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: C(=O)(N1CC(O)COCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C15H18N4O3/c20-14-10-18(8-9-22-11-14)15(21)17-12-2-4-13(5-3-12)19-7-1-6-16-19/h1-7,14,20H,8-11H2,(H,17,21)
• InChIKey: BATIRCFBQBPPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-N-[4-(1H-pyrazol-1-yl)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: 6-hydroxy-N-[4-(pyrazol-1-yl)phenyl]-1,4-oxazepane-4-carboxamide
• Synonyms: 6-hydroxy-N-[4-(1H-pyrazol-1-yl)phenyl]-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.957368
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5616887
• LogD (pH = 7.4): 0.56174505
• Log P: 0.5617459
• Molar Refractivity: 82.7898 cm^3
• Polarizability: 31.387316 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.39
• LOG S: -2.38
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 2