N-[(1-ethylpyrrolidin-2-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 844139
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-20-10-6-9-14(20)11-18-17(21)15-12-19-22-16(15)13-7-4-3-5-8-13/h3-5,7-8,12,14H,2,6,9-11H2,1H3,(H,18,21)
• InChIKey: VDXCNTMALPYFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
• Synonyms: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-phenylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0764678
• LogD (pH = 7.4): 0.67005336
• Log P: 1.8203511
• Molar Refractivity: 86.4677 cm^3
• Polarizability: 33.7981 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.51
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5