5-(phenoxymethyl)-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 434890
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccccc1)NCCCc1ccccc1
• InChI: InChI=1S/C20H20N2O3/c23-20(21-13-7-10-16-8-3-1-4-9-16)19-14-18(25-22-19)15-24-17-11-5-2-6-12-17/h1-6,8-9,11-12,14H,7,10,13,15H2,(H,21,23)
• InChIKey: IOOBKGQXGKMSCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.180384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7424638
• LogD (pH = 7.4): 3.7424574
• Log P: 3.7424638
• Molar Refractivity: 96.025 cm^3
• Polarizability: 36.379616 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -5.55
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 8