N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-(propan-2-yloxy)acetamide

• ChemBase ID: 854462
• Molecular Formular: C15H30N2O2
• Molecular Mass: 270.4109
• Monoisotopic Mass: 270.23072821
• SMILES: C(=O)(N(CCN1CCCCCC1)CC)COC(C)C
• Canonical SMILES: CCN(C(=O)COC(C)C)CCN1CCCCCC1
• InChI: InChI=1S/C15H30N2O2/c1-4-17(15(18)13-19-14(2)3)12-11-16-9-7-5-6-8-10-16/h14H,4-13H2,1-3H3
• InChIKey: RYVZVHSRMBJPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-(propan-2-yloxy)acetamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-isopropoxyacetamide
• Synonyms: N-(2-azepan-1-ylethyl)-N-ethyl-2-isopropoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.802498
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4656098
• LogD (pH = 7.4): 0.16809969
• Log P: 1.6867125
• Molar Refractivity: 79.3908 cm^3
• Polarizability: 31.05375 Å^3
• Polar Surface Area: 32.78 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: 3.24
• LOG S: -3.94
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7