(3E)-N-[(4-chlorophenyl)methyl]-N-ethylpent-3-enamide

• ChemBase ID: 846216
• Molecular Formular: C14H18ClNO
• Molecular Mass: 251.75182
• Monoisotopic Mass: 251.10769188
• SMILES: C(=O)(N(Cc1ccc(Cl)cc1)CC)C/C=C/C
• Canonical SMILES: CCN(C(=O)C/C=C/C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C14H18ClNO/c1-3-5-6-14(17)16(4-2)11-12-7-9-13(15)10-8-12/h3,5,7-10H,4,6,11H2,1-2H3/b5-3+
• InChIKey: IIUVYIURAVMJKT-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-N-[(4-chlorophenyl)methyl]-N-ethylpent-3-enamide
• IUPAC Traditional name: (3E)-N-[(4-chlorophenyl)methyl]-N-ethylpent-3-enamide
• Synonyms: (3E)-N-(4-chlorobenzyl)-N-ethylpent-3-enamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.330141
• LogD (pH = 7.4): 3.330141
• Log P: 3.330141
• Molar Refractivity: 73.3708 cm^3
• Polarizability: 27.883121 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.53
• LOG S: -4.05
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5