4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(4-methylpentyl)morpholine

• ChemBase ID: 695250
• Molecular Formular: C17H31N3O
• Molecular Mass: 293.44754
• Monoisotopic Mass: 293.24671263
• SMILES: c1([nH]c(nc1C)CC)CN1CC(OCC1)CCCC(C)C
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCOC(C1)CCCC(C)C)C
• InChI: InChI=1S/C17H31N3O/c1-5-17-18-14(4)16(19-17)12-20-9-10-21-15(11-20)8-6-7-13(2)3/h13,15H,5-12H2,1-4H3,(H,18,19)
• InChIKey: WUECWWVHFREUCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(4-methylpentyl)morpholine
• IUPAC Traditional name: 4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-2-(4-methylpentyl)morpholine
• Synonyms: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(4-methylpentyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.090398
• LogD (pH = 7.4): 2.84384
• Log P: 3.0124664
• Molar Refractivity: 87.461 cm^3
• Polarizability: 34.260483 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.77
• LOG S: -3.82
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5