5-[2-(ethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 827710
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C(=O)CCC1CCNCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCNCCC1CCC(=O)N1Cc1cccc(c1)OC
• InChI: InChI=1S/C16H24N2O2/c1-3-17-10-9-14-7-8-16(19)18(14)12-13-5-4-6-15(11-13)20-2/h4-6,11,14,17H,3,7-10,12H2,1-2H3
• InChIKey: UDTIAVUNFSVWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(ethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[2-(ethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-[2-(ethylamino)ethyl]-1-(3-methoxybenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9081839
• LogD (pH = 7.4): -1.4411954
• Log P: 1.323
• Molar Refractivity: 80.239 cm^3
• Polarizability: 31.422293 Å^3
• Polar Surface Area: 41.57 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: 1.56
• LOG S: -1.1
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4