2-benzyl-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}morpholine

• ChemBase ID: 430196
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(ncccn1)Oc1ccc(CN2CC(OCC2)Cc2ccccc2)cc1
• Canonical SMILES: c1ccc(cc1)CC1OCCN(C1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C22H23N3O2/c1-2-5-18(6-3-1)15-21-17-25(13-14-26-21)16-19-7-9-20(10-8-19)27-22-23-11-4-12-24-22/h1-12,21H,13-17H2
• InChIKey: OWOJBKMISZQTMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}morpholine
• IUPAC Traditional name: 2-benzyl-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}morpholine
• Synonyms: 2-benzyl-4-[4-(2-pyrimidinyloxy)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.453706
• LogD (pH = 7.4): 3.8598614
• Log P: 4.024606
• Molar Refractivity: 105.5641 cm^3
• Polarizability: 40.93425 Å^3
• Polar Surface Area: 47.48 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 3.62
• LOG S: -3.33
• Polar Surface Area: 47.48 Å^2