4-(2-oxopyrrolidin-1-yl)-N-(1-phenylbutyl)benzamide

• ChemBase ID: 536536
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)NC(c2ccccc2)CCC)cc1
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H24N2O2/c1-2-7-19(16-8-4-3-5-9-16)22-21(25)17-11-13-18(14-12-17)23-15-6-10-20(23)24/h3-5,8-9,11-14,19H,2,6-7,10,15H2,1H3,(H,22,25)
• InChIKey: QNNFAFUBOYAIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxopyrrolidin-1-yl)-N-(1-phenylbutyl)benzamide
• IUPAC Traditional name: 4-(2-oxopyrrolidin-1-yl)-N-(1-phenylbutyl)benzamide
• Synonyms: 4-(2-oxo-1-pyrrolidinyl)-N-(1-phenylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.930433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4844806
• LogD (pH = 7.4): 3.4844809
• Log P: 3.4844809
• Molar Refractivity: 99.0637 cm^3
• Polarizability: 37.951565 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.32
• LOG S: -5.15
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4