3-(azocan-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide

• ChemBase ID: 789638
• Molecular Formular: C18H32N4O
• Molecular Mass: 320.47288
• Monoisotopic Mass: 320.25761166
• SMILES: c1(n(ccn1)C)CN(C(=O)CCN1CCCCCCC1)CCC
• Canonical SMILES: CCCN(C(=O)CCN1CCCCCCC1)Cc1nccn1C
• InChI: InChI=1S/C18H32N4O/c1-3-11-22(16-17-19-10-15-20(17)2)18(23)9-14-21-12-7-5-4-6-8-13-21/h10,15H,3-9,11-14,16H2,1-2H3
• InChIKey: VZMKPHFEPLASBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylpropanamide
• Synonyms: 3-azocan-1-yl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8568712
• LogD (pH = 7.4): -0.5118255
• Log P: 2.0672545
• Molar Refractivity: 94.7954 cm^3
• Polarizability: 36.688747 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.87
• LOG S: -3.99
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7