6-hydroxy-N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide

• ChemBase ID: 441239
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)N1CC(O)COCC1
• Canonical SMILES: COc1ccccc1c1c(C)nn(c1NC(=O)N1CCOCC(C1)O)C
• InChI: InChI=1S/C18H24N4O4/c1-12-16(14-6-4-5-7-15(14)25-3)17(21(2)20-12)19-18(24)22-8-9-26-11-13(23)10-22/h4-7,13,23H,8-11H2,1-3H3,(H,19,24)
• InChIKey: PGKFKRXBCUPFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: 6-hydroxy-N-[4-(2-methoxyphenyl)-2,5-dimethylpyrazol-3-yl]-1,4-oxazepane-4-carboxamide
• Synonyms: 6-hydroxy-N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.878081
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61372584
• LogD (pH = 7.4): 0.6139979
• Log P: 0.6140027
• Molar Refractivity: 108.7757 cm^3
• Polarizability: 38.11128 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -2.19
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 3