4-(3-hydroxy-3-methylbutyl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide

• ChemBase ID: 710084
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)CC(NC(=O)c2ccc(cc2)CCC(O)(C)C)C1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(CC1=O)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H28N2O3/c1-16-5-4-6-20(13-16)25-15-19(14-21(25)26)24-22(27)18-9-7-17(8-10-18)11-12-23(2,3)28/h4-10,13,19,28H,11-12,14-15H2,1-3H3,(H,24,27)
• InChIKey: YNPWTFFFEJINNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[1-(3-methylphenyl)-5-oxo-3-pyrrolidinyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.69
• LOG S: -4.27
• Polar Surface Area: 69.64 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.019567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1256213
• LogD (pH = 7.4): 3.1256216
• Log P: 3.1256216
• Molar Refractivity: 110.1816 cm^3
• Polarizability: 42.100246 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6