1-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 486747
• Molecular Formular: C22H24ClFN4O2
• Molecular Mass: 430.9029632
• Monoisotopic Mass: 430.15718193
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)Cc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1Cc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C22H24ClFN4O2/c23-15-1-7-19-20(13-15)27-21(26-19)14-28-17(4-8-22(28)29)9-10-25-11-12-30-18-5-2-16(24)3-6-18/h1-3,5-7,13,17,25H,4,8-12,14H2,(H,26,27)
• InChIKey: KPBCASGGKFYMNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1177025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41060528
• LogD (pH = 7.4): 0.79271483
• Log P: 2.7245848
• Molar Refractivity: 112.8381 cm^3
• Polarizability: 45.023335 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.7
• LOG S: -3.91
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 9