(1H-imidazol-2-ylmethyl)(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amine

• ChemBase ID: 539942
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1c([nH]cc1)CN(C/C=C/c1ccccc1)CCOC
• Canonical SMILES: COCCN(Cc1ncc[nH]1)C/C=C/c1ccccc1
• InChI: InChI=1S/C16H21N3O/c1-20-13-12-19(14-16-17-9-10-18-16)11-5-8-15-6-3-2-4-7-15/h2-10H,11-14H2,1H3,(H,17,18)/b8-5+
• InChIKey: KBFGQSSHSJAYNL-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-2-ylmethyl)(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• IUPAC Traditional name: (1H-imidazol-2-ylmethyl)(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• Synonyms: (1H-imidazol-2-ylmethyl)(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0613999
• LogD (pH = 7.4): 2.0926518
• Log P: 2.1567523
• Molar Refractivity: 82.8572 cm^3
• Polarizability: 31.693766 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -2.12
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 8