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

• ChemBase ID: 358837
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: c1(nc(c(o1)C)CNC(=O)CCC1CCCC1)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1)CCC1CCCC1
• InChI: InChI=1S/C27H31N3O3/c1-19-24(18-28-25(31)16-15-20-9-5-6-10-20)30-27(33-19)22-13-7-8-14-23(22)29-26(32)17-21-11-3-2-4-12-21/h2-4,7-8,11-14,20H,5-6,9-10,15-18H2,1H3,(H,28,31)(H,29,32)
• InChIKey: OBDRLAXCICNQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.579314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.539706
• LogD (pH = 7.4): 4.5397067
• Log P: 4.5397096
• Molar Refractivity: 139.7759 cm^3
• Polarizability: 49.87571 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: 3.26
• LOG S: -6.9
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 9