N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 668092
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C2CCCCC2)noc(c1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1noc(c1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C21H24N4O2/c1-24-14-16(13-22-24)15-25(18-10-6-3-7-11-18)21(26)19-12-20(27-23-19)17-8-4-2-5-9-17/h2,4-5,8-9,12-14,18H,3,6-7,10-11,15H2,1H3
• InChIKey: KRZCWQHNIDVBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-cyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5403838
• LogD (pH = 7.4): 3.5404632
• Log P: 3.5404642
• Molar Refractivity: 115.5437 cm^3
• Polarizability: 40.429867 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.56
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5