2-{5-[(2-benzylmorpholin-4-yl)methyl]furan-2-yl}benzonitrile

• ChemBase ID: 701935
• Molecular Formular: C23H22N2O2
• Molecular Mass: 358.43298
• Monoisotopic Mass: 358.16812795
• SMILES: c1(oc(cc1)CN1CC(OCC1)Cc1ccccc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCOC(C1)Cc1ccccc1
• InChI: InChI=1S/C23H22N2O2/c24-15-19-8-4-5-9-22(19)23-11-10-20(27-23)16-25-12-13-26-21(17-25)14-18-6-2-1-3-7-18/h1-11,21H,12-14,16-17H2
• InChIKey: JFSPBFCRTZNXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(2-benzylmorpholin-4-yl)methyl]furan-2-yl}benzonitrile
• IUPAC Traditional name: 2-{5-[(2-benzylmorpholin-4-yl)methyl]furan-2-yl}benzonitrile
• Synonyms: 2-{5-[(2-benzyl-4-morpholinyl)methyl]-2-furyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5261488
• LogD (pH = 7.4): 4.0301833
• Log P: 4.252613
• Molar Refractivity: 105.8392 cm^3
• Polarizability: 42.079033 Å^3
• Polar Surface Area: 49.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.63
• LOG S: -4.17
• Polar Surface Area: 49.4 Å^2
• Rotatable Bonds: 5