N-(adamantan-1-yl)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 638086
• Molecular Formular: C21H25FN2O2
• Molecular Mass: 356.4338032
• Monoisotopic Mass: 356.19000627
• SMILES: C1(C(=O)NC23CC4CC(C2)CC(C3)C4)ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc(c1)F)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H25FN2O2/c22-17-3-1-2-13(7-17)8-18-9-19(26-24-18)20(25)23-21-10-14-4-15(11-21)6-16(5-14)12-21/h1-3,7,14-16,19H,4-6,8-12H2,(H,23,25)
• InChIKey: PIMMQGUKBZIVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-(adamantan-1-yl)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-1-adamantyl-3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.476485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.60339
• LogD (pH = 7.4): 3.607135
• Log P: 3.6071832
• Molar Refractivity: 95.743 cm^3
• Polarizability: 37.335526 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.67
• LOG S: -4.95
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4