N-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 668735
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)CC(NC(=O)c2cc(CCC(O)(C)C)ccc2)C1)Cc1ccccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H28N2O3/c1-23(2,28)12-11-17-9-6-10-19(13-17)22(27)24-20-14-21(26)25(16-20)15-18-7-4-3-5-8-18/h3-10,13,20,28H,11-12,14-16H2,1-2H3,(H,24,27)
• InChIKey: GYJBKZUYEZTZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.931513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6787145
• LogD (pH = 7.4): 2.6787148
• Log P: 2.6787148
• Molar Refractivity: 109.9754 cm^3
• Polarizability: 42.18727 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -3.8
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7