2,5-dimethyl-N-[3-(3-phenylpropanamido)phenyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 439313
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(nc(oc1C)C)C(=O)Nc1cc(NC(=O)CCc2ccccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)c1nc(oc1C)C)CCc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-14-20(22-15(2)27-14)21(26)24-18-10-6-9-17(13-18)23-19(25)12-11-16-7-4-3-5-8-16/h3-10,13H,11-12H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: PUKURWAWXDZMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-[3-(3-phenylpropanamido)phenyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-[3-(3-phenylpropanamido)phenyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2,5-dimethyl-N-{3-[(3-phenylpropanoyl)amino]phenyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.312233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2321165
• LogD (pH = 7.4): 3.2320666
• Log P: 3.2321172
• Molar Refractivity: 105.7052 cm^3
• Polarizability: 38.77416 Å^3
• Polar Surface Area: 84.23 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: 2.74
• LOG S: -4.19
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6