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

• ChemBase ID: 512537
• Molecular Formular: C29H29N3O4
• Molecular Mass: 483.55826
• Monoisotopic Mass: 483.21580642
• SMILES: c1(nc(c(o1)C)CNC(=O)C(c1ccccc1)C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)C(c1ccccc1)C)C)CCOc1ccccc1
• InChI: InChI=1S/C29H29N3O4/c1-20(22-11-5-3-6-12-22)28(34)30-19-26-21(2)36-29(32-26)24-15-9-10-16-25(24)31-27(33)17-18-35-23-13-7-4-8-14-23/h3-16,20H,17-19H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: DKDVWABUMXVOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.629754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5345054
• LogD (pH = 7.4): 4.534506
• Log P: 4.5345087
• Molar Refractivity: 149.2346 cm^3
• Polarizability: 53.509247 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -7.01
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 10