5-{2-[(2-methoxyethyl)amino]ethyl}-1-[2-(2-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase ID: 569265
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: N1(C(=O)CCC1CCNCCOC)CCc1c(OC)cccc1
• Canonical SMILES: COCCNCCC1CCC(=O)N1CCc1ccccc1OC
• InChI: InChI=1S/C18H28N2O3/c1-22-14-12-19-11-9-16-7-8-18(21)20(16)13-10-15-5-3-4-6-17(15)23-2/h3-6,16,19H,7-14H2,1-2H3
• InChIKey: BOQCWQGMNHUKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(2-methoxyethyl)amino]ethyl}-1-[2-(2-methoxyphenyl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-{2-[(2-methoxyethyl)amino]ethyl}-1-[2-(2-methoxyphenyl)ethyl]pyrrolidin-2-one
• Synonyms: 5-{2-[(2-methoxyethyl)amino]ethyl}-1-[2-(2-methoxyphenyl)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9855117
• LogD (pH = 7.4): -1.0186933
• Log P: 1.2078778
• Molar Refractivity: 91.2889 cm^3
• Polarizability: 35.799023 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -1.26
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8