4-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)morpholine

• ChemBase ID: 509972
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1cn(cc1)CCOc1c(CN2CCOCC2)cccc1
• Canonical SMILES: O1CCN(CC1)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C16H21N3O2/c1-2-4-16(21-12-9-19-6-5-17-14-19)15(3-1)13-18-7-10-20-11-8-18/h1-6,14H,7-13H2
• InChIKey: CFGLRMQLYUEASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)morpholine
• IUPAC Traditional name: 4-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)morpholine
• Synonyms: 4-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.02707362
• LogD (pH = 7.4): 1.3385679
• Log P: 1.4453977
• Molar Refractivity: 82.0789 cm^3
• Polarizability: 31.70837 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.67
• LOG S: -0.86
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6