5-ethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 470103
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccccc2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-2-15-17(19-12-24-15)18(23)20-14-10-16(22)21(11-14)9-8-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,20,23)
• InChIKey: KAVXTPMZXPDTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 5-ethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
• Synonyms: 5-ethyl-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.308981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3541696
• LogD (pH = 7.4): 1.3541696
• Log P: 1.3541696
• Molar Refractivity: 89.5126 cm^3
• Polarizability: 33.90665 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -3.14
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5