3-({[4-(benzyloxy)phenyl]methyl}amino)-1-methylpyrrolidin-2-one

• ChemBase ID: 863673
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C1(=O)N(CCC1NCc1ccc(OCc2ccccc2)cc1)C
• Canonical SMILES: CN1CCC(C1=O)NCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C19H22N2O2/c1-21-12-11-18(19(21)22)20-13-15-7-9-17(10-8-15)23-14-16-5-3-2-4-6-16/h2-10,18,20H,11-14H2,1H3
• InChIKey: WGHCYDBZFRCVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(benzyloxy)phenyl]methyl}amino)-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 3-({[4-(benzyloxy)phenyl]methyl}amino)-1-methylpyrrolidin-2-one
• Synonyms: 3-{[4-(benzyloxy)benzyl]amino}-1-methyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31088856
• LogD (pH = 7.4): 1.4132203
• Log P: 2.3171804
• Molar Refractivity: 90.7237 cm^3
• Polarizability: 35.49638 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.97
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6