N-cyclohexyl-3-ethyl-N-(2-hydroxy-2-phenylethyl)-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 605848
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: C(=O)(c1c(onc1CC)C)N(CC(c1ccccc1)O)C1CCCCC1
• Canonical SMILES: CCc1noc(c1C(=O)N(C1CCCCC1)CC(c1ccccc1)O)C
• InChI: InChI=1S/C21H28N2O3/c1-3-18-20(15(2)26-22-18)21(25)23(17-12-8-5-9-13-17)14-19(24)16-10-6-4-7-11-16/h4,6-7,10-11,17,19,24H,3,5,8-9,12-14H2,1-2H3
• InChIKey: VSQZCVDSGUEPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-ethyl-N-(2-hydroxy-2-phenylethyl)-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-cyclohexyl-3-ethyl-N-(2-hydroxy-2-phenylethyl)-5-methyl-1,2-oxazole-4-carboxamide
• Synonyms: N-cyclohexyl-3-ethyl-N-(2-hydroxy-2-phenylethyl)-5-methylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5606527
• LogD (pH = 7.4): 3.5606594
• Log P: 3.5606596
• Molar Refractivity: 102.3292 cm^3
• Polarizability: 38.733055 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.38
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6