5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(4-phenyloxan-4-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 357257
• Molecular Formular: C26H33FN2O3
• Molecular Mass: 440.5502232
• Monoisotopic Mass: 440.24752115
• SMILES: N1(CC2(c3ccccc3)CCOCC2)C(=O)CCC1CCNCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1CC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C26H33FN2O3/c27-22-6-9-24(10-7-22)32-19-16-28-15-12-23-8-11-25(30)29(23)20-26(13-17-31-18-14-26)21-4-2-1-3-5-21/h1-7,9-10,23,28H,8,11-20H2
• InChIKey: MMRQXSHZZFODLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(4-phenyloxan-4-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(4-phenyloxan-4-yl)methyl]pyrrolidin-2-one
• Synonyms: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05348095
• LogD (pH = 7.4): 1.0400449
• Log P: 3.1197333
• Molar Refractivity: 122.9698 cm^3
• Polarizability: 48.001793 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: 3.55
• LOG S: -3.73
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10