4-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,3-oxazole-5-carboxamide

• ChemBase ID: 431498
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCCc2ccccc2)c(nco1)C
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1ocnc1C
• InChI: InChI=1S/C18H21N3O3/c1-13-17(24-12-19-13)18(23)20-15-10-16(22)21(11-15)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3,(H,20,23)
• InChIKey: AXODZFBARXIELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1903515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7421753
• LogD (pH = 7.4): 0.7421693
• Log P: 0.7421755
• Molar Refractivity: 89.2809 cm^3
• Polarizability: 33.90672 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: 1.94
• LOG S: -3.17
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6