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

• ChemBase ID: 317785
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: c1(C(=O)NC23CC4(CC(C2)CC(C3)C4)O)onc(c1)CCc1ccccc1
• Canonical SMILES: O=C(c1onc(c1)CCc1ccccc1)NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C22H26N2O3/c25-20(19-9-18(24-27-19)7-6-15-4-2-1-3-5-15)23-21-10-16-8-17(11-21)13-22(26,12-16)14-21/h1-5,9,16-17,26H,6-8,10-14H2,(H,23,25)
• InChIKey: IFKJNWZVVBLTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4457915
• LogD (pH = 7.4): 2.445774
• Log P: 2.4457924
• Molar Refractivity: 102.5223 cm^3
• Polarizability: 39.132797 Å^3
• Polar Surface Area: 75.36 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: 3.12
• LOG S: -5.62
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5