5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[3-(1H-imidazol-1-yl)propyl]pyrrolidin-2-one

• ChemBase ID: 859620
• Molecular Formular: C20H27FN4O2
• Molecular Mass: 374.4523832
• Monoisotopic Mass: 374.21180434
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)CCCn1cncc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1CCCn1cncc1
• InChI: InChI=1S/C20H27FN4O2/c21-17-2-5-19(6-3-17)27-15-11-22-9-8-18-4-7-20(26)25(18)13-1-12-24-14-10-23-16-24/h2-3,5-6,10,14,16,18,22H,1,4,7-9,11-13,15H2
• InChIKey: XCIMLLKYYAYNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[3-(1H-imidazol-1-yl)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[3-(imidazol-1-yl)propyl]pyrrolidin-2-one
• Synonyms: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[3-(1H-imidazol-1-yl)propyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.553022
• LogD (pH = 7.4): -0.99532545
• Log P: 1.1530284
• Molar Refractivity: 101.9891 cm^3
• Polarizability: 39.349815 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -2.65
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 11