N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-{4-[(2E)-3-phenylprop-2-en-1-yl]morpholin-3-yl}acetamide

• ChemBase ID: 336413
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(n(cnc1)CC)CNC(=O)CC1N(C/C=C/c2ccccc2)CCOC1
• Canonical SMILES: CCn1cncc1CNC(=O)CC1COCCN1C/C=C/c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-2-24-17-22-14-20(24)15-23-21(26)13-19-16-27-12-11-25(19)10-6-9-18-7-4-3-5-8-18/h3-9,14,17,19H,2,10-13,15-16H2,1H3,(H,23,26)/b9-6+
• InChIKey: IELRHGUSDKYDNX-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-{4-[(2E)-3-phenylprop-2-en-1-yl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-[(3-ethylimidazol-4-yl)methyl]-2-{4-[(2E)-3-phenylprop-2-en-1-yl]morpholin-3-yl}acetamide
• Synonyms: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.444501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15565042
• LogD (pH = 7.4): 1.4718007
• Log P: 1.6040426
• Molar Refractivity: 108.2571 cm^3
• Polarizability: 41.282433 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.54
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8