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

• ChemBase ID: 759399
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c1(onc(c1)CCc1ccccc1)C(=O)NCC(O)C
• Canonical SMILES: CC(CNC(=O)c1onc(c1)CCc1ccccc1)O
• InChI: InChI=1S/C15H18N2O3/c1-11(18)10-16-15(19)14-9-13(17-20-14)8-7-12-5-3-2-4-6-12/h2-6,9,11,18H,7-8,10H2,1H3,(H,16,19)
• InChIKey: YCTIBHBXPIXLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxypropyl)-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-(2-hydroxypropyl)-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-(2-hydroxypropyl)-3-(2-phenylethyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.436117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4688591
• LogD (pH = 7.4): 1.468825
• Log P: 1.4688604
• Molar Refractivity: 75.9781 cm^3
• Polarizability: 28.440744 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.99
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6