1-(1,3-benzothiazol-2-ylmethyl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 486760
• Molecular Formular: C22H24FN3O2S
• Molecular Mass: 413.5082632
• Monoisotopic Mass: 413.15732624
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)Cc1nc2c(s1)cccc2
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H24FN3O2S/c23-16-5-8-18(9-6-16)28-14-13-24-12-11-17-7-10-22(27)26(17)15-21-25-19-3-1-2-4-20(19)29-21/h1-6,8-9,17,24H,7,10-15H2
• InChIKey: JEXUFWWUXGHJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-ylmethyl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-ylmethyl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 1-(1,3-benzothiazol-2-ylmethyl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04925617
• LogD (pH = 7.4): 1.0443269
• Log P: 3.1240072
• Molar Refractivity: 110.1935 cm^3
• Polarizability: 44.12692 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -3.63
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9