N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}azepane-4-carboxamide

• ChemBase ID: 720572
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C(=O)(N(Cc1c(OCC=C)cccc1)CC)C1CCNCCC1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)C1CCNCCC1)CC
• InChI: InChI=1S/C19H28N2O2/c1-3-14-23-18-10-6-5-8-17(18)15-21(4-2)19(22)16-9-7-12-20-13-11-16/h3,5-6,8,10,16,20H,1,4,7,9,11-15H2,2H3
• InChIKey: VJMTWOCHKJXPAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}azepane-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}azepane-4-carboxamide
• Synonyms: N-[2-(allyloxy)benzyl]-N-ethylazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61390543
• LogD (pH = 7.4): -0.22676592
• Log P: 2.62007
• Molar Refractivity: 94.279 cm^3
• Polarizability: 36.713856 Å^3
• Polar Surface Area: 41.57 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: 2.36
• LOG S: -3.52
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7