4-(1H-imidazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]butanamide

• ChemBase ID: 563957
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCn1cncc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc2c1cccc2)CCCn1cncc1
• InChI: InChI=1S/C22H24N4O2/c27-21(9-4-11-25-12-10-23-16-25)24-19-13-22(28)26(15-19)14-18-7-3-6-17-5-1-2-8-20(17)18/h1-3,5-8,10,12,16,19H,4,9,11,13-15H2,(H,24,27)
• InChIKey: IDGAXXSMJMIMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]butanamide
• IUPAC Traditional name: 4-(imidazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]butanamide
• Synonyms: 4-(1H-imidazol-1-yl)-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92357576
• LogD (pH = 7.4): 1.3877418
• Log P: 1.4564401
• Molar Refractivity: 107.331 cm^3
• Polarizability: 42.502296 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.98
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7