N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 465953
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: c1(nc(c(o1)C)CNC(=O)C1CN(C(=O)C1)CC(C)C)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccc1)C
• InChI: InChI=1S/C27H30N4O4/c1-17(2)15-31-16-20(13-24(31)32)25(33)28-14-23-18(3)35-27(30-23)21-11-7-8-12-22(21)29-26(34)19-9-5-4-6-10-19/h4-12,17,20H,13-16H2,1-3H3,(H,28,33)(H,29,34)
• InChIKey: GDTRRBQWGCKEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-({2-[2-(benzoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-isobutyl-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.114983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7478049
• LogD (pH = 7.4): 2.7478073
• Log P: 2.7478082
• Molar Refractivity: 144.2882 cm^3
• Polarizability: 51.064297 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.68
• LOG S: -4.8
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 7