N-(2-{4-[(3-cyclopentylpropanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-3-phenoxypropanamide

• ChemBase ID: 328025
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: c1(nc(c(o1)C)CNC(=O)CCC1CCCC1)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)CCC1CCCC1)CCOc1ccccc1
• InChI: InChI=1S/C28H33N3O4/c1-20-25(19-29-26(32)16-15-21-9-5-6-10-21)31-28(35-20)23-13-7-8-14-24(23)30-27(33)17-18-34-22-11-3-2-4-12-22/h2-4,7-8,11-14,21H,5-6,9-10,15-19H2,1H3,(H,29,32)(H,30,33)
• InChIKey: SAXHKKGVUINZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(3-cyclopentylpropanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-3-phenoxypropanamide
• IUPAC Traditional name: N-(2-{4-[(3-cyclopentylpropanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-3-phenoxypropanamide
• Synonyms: 3-cyclopentyl-N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.663564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.459283
• LogD (pH = 7.4): 4.459284
• Log P: 4.459286
• Molar Refractivity: 145.7155 cm^3
• Polarizability: 52.39427 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.64
• LOG S: -6.91
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 11