N-(5-hydroxyadamantan-2-yl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 371247
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C1(C(=O)NC2C3CC4(CC2CC(C3)C4)O)ON=C(C1)CCc1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C22H28N2O3/c25-21(19-10-18(24-27-19)7-6-14-4-2-1-3-5-14)23-20-16-8-15-9-17(20)13-22(26,11-15)12-16/h1-5,15-17,19-20,26H,6-13H2,(H,23,25)
• InChIKey: QHAXUALORBMGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-hydroxyadamantan-2-yl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-(5-hydroxyadamantan-2-yl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-(5-hydroxy-2-adamantyl)-3-(2-phenylethyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.530203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.663928
• LogD (pH = 7.4): 2.6780558
• Log P: 2.6782389
• Molar Refractivity: 101.6431 cm^3
• Polarizability: 40.05303 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -4.43
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5