N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-3-(thiophen-2-yl)propanamide

• ChemBase ID: 646984
• Molecular Formular: C26H25N3O3S
• Molecular Mass: 459.56
• Monoisotopic Mass: 459.16166268
• SMILES: n1c(oc(c1CNC(=O)CCc1sccc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1)CCc1cccs1
• InChI: InChI=1S/C26H25N3O3S/c1-18-23(17-27-24(30)14-13-22-8-5-15-33-22)29-26(32-18)20-9-11-21(12-10-20)28-25(31)16-19-6-3-2-4-7-19/h2-12,15H,13-14,16-17H2,1H3,(H,27,30)(H,28,31)
• InChIKey: FPVMINAGMNSQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-3-(thiophen-2-yl)propanamide
• IUPAC Traditional name: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-3-(thiophen-2-yl)propanamide
• Synonyms: N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-3-(2-thienyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.405746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.429391
• LogD (pH = 7.4): 4.429395
• Log P: 4.4293957
• Molar Refractivity: 140.3654 cm^3
• Polarizability: 49.63393 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.64
• LOG S: -7.28
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 9