4-benzyl-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase ID: 399263
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)Cc1cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)CN1CC(CC1=O)Cc1ccccc1)C
• InChI: InChI=1S/C18H22N2O2/c1-13(2)17-10-16(22-19-17)12-20-11-15(9-18(20)21)8-14-6-4-3-5-7-14/h3-7,10,13,15H,8-9,11-12H2,1-2H3
• InChIKey: AAHNPHXICYLQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 4-benzyl-1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-one
• Synonyms: 4-benzyl-1-[(3-isopropylisoxazol-5-yl)methyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9713216
• LogD (pH = 7.4): 2.9713242
• Log P: 2.9713242
• Molar Refractivity: 86.0472 cm^3
• Polarizability: 32.872753 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -3.53
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5