N-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase ID: 846235
• Molecular Formular: C17H21ClN4O3
• Molecular Mass: 364.82664
• Monoisotopic Mass: 364.13021823
• SMILES: c1(n(nc(c1)C)Cc1cc(Cl)ccc1)NC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cc(nn1Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H21ClN4O3/c1-12-7-16(19-17(24)21-5-6-25-11-15(23)10-21)22(20-12)9-13-3-2-4-14(18)8-13/h2-4,7-8,15,23H,5-6,9-11H2,1H3,(H,19,24)
• InChIKey: QZEKSQRWTCJBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-{2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl}-6-hydroxy-1,4-oxazepane-4-carboxamide
• Synonyms: N-[1-(3-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]-6-hydroxy-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.127846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4524797
• LogD (pH = 7.4): 1.4529595
• Log P: 1.4529665
• Molar Refractivity: 106.5937 cm^3
• Polarizability: 36.159668 Å^3
• Polar Surface Area: 79.62 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: 1.01
• LOG S: -2.72
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3