N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 530375
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H17N3O3/c1-2-12-8-13(21-18-12)10-17-16(20)14-9-15(22-19-14)11-6-4-3-5-7-11/h3-7,9,13H,2,8,10H2,1H3,(H,17,20)
• InChIKey: JNTKWUJWQTVHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-5-phenylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.717287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3828094
• LogD (pH = 7.4): 2.385982
• Log P: 2.3860245
• Molar Refractivity: 81.084 cm^3
• Polarizability: 31.851633 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.05
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5