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

• ChemBase ID: 367252
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1(C(=O)CCC1CCNCc1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)CNCCC1CCC(=O)N1CCC(C)C
• InChI: InChI=1S/C19H30N2O2/c1-15(2)11-13-21-17(6-9-19(21)22)10-12-20-14-16-4-7-18(23-3)8-5-16/h4-5,7-8,15,17,20H,6,9-14H2,1-3H3
• InChIKey: ZCWXHLJXSNMNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.608297
• LogD (pH = 7.4): 0.4139544
• Log P: 2.57711
• Molar Refractivity: 93.9126 cm^3
• Polarizability: 36.95273 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -2.35
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7