4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase ID: 329322
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(n(c(nc1)C)C)CN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1cnc(n1C)C
• InChI: InChI=1S/C18H25N3O2/c1-14-19-11-16(20(14)2)12-21-7-8-23-18(13-21)10-15-5-4-6-17(9-15)22-3/h4-6,9,11,18H,7-8,10,12-13H2,1-3H3
• InChIKey: XVVDGNMPQLTLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1269816
• LogD (pH = 7.4): 1.5793099
• Log P: 1.7596442
• Molar Refractivity: 91.3459 cm^3
• Polarizability: 35.23602 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.01
• LOG S: -2.27
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4