5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-1-[(3-methylphenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 408393
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(C(=O)CCC1CCNCc1ccc(cc1)OC)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)CNCCC1CCC(=O)N1Cc1cccc(c1)C
• InChI: InChI=1S/C22H28N2O2/c1-17-4-3-5-19(14-17)16-24-20(8-11-22(24)25)12-13-23-15-18-6-9-21(26-2)10-7-18/h3-7,9-10,14,20,23H,8,11-13,15-16H2,1-2H3
• InChIKey: GDAJSLUWDMXWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-1-[(3-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-1-[(3-methylphenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-{2-[(4-methoxybenzyl)amino]ethyl}-1-(3-methylbenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.018680586
• LogD (pH = 7.4): 1.0409391
• Log P: 3.2040865
• Molar Refractivity: 105.1442 cm^3
• Polarizability: 40.953815 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.49
• LOG S: -3.11
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7