2-[(2-chlorophenyl)methyl]-4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]morpholine

• ChemBase ID: 494878
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: c1(n(c(nc1)C)C)CN1CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: Clc1ccccc1CC1OCCN(C1)Cc1cnc(n1C)C
• InChI: InChI=1S/C17H22ClN3O/c1-13-19-10-15(20(13)2)11-21-7-8-22-16(12-21)9-14-5-3-4-6-17(14)18/h3-6,10,16H,7-9,11-12H2,1-2H3
• InChIKey: BTEKRQRQUCAYQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methyl]-4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]morpholine
• IUPAC Traditional name: 2-[(2-chlorophenyl)methyl]-4-[(2,3-dimethylimidazol-4-yl)methyl]morpholine
• Synonyms: 2-(2-chlorobenzyl)-4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3176843
• LogD (pH = 7.4): 2.3758032
• Log P: 2.5213602
• Molar Refractivity: 89.6875 cm^3
• Polarizability: 34.582783 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -2.94
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4