2-(azepan-1-yl)-N-(2-ethoxypropyl)-N-methyl-2-oxoacetamide

• ChemBase ID: 728167
• Molecular Formular: C14H26N2O3
• Molecular Mass: 270.36784
• Monoisotopic Mass: 270.1943427
• SMILES: C(=O)(C(=O)N(CC(OCC)C)C)N1CCCCCC1
• Canonical SMILES: CCOC(CN(C(=O)C(=O)N1CCCCCC1)C)C
• InChI: InChI=1S/C14H26N2O3/c1-4-19-12(2)11-15(3)13(17)14(18)16-9-7-5-6-8-10-16/h12H,4-11H2,1-3H3
• InChIKey: VLCQELDYDBWXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-(2-ethoxypropyl)-N-methyl-2-oxoacetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-(2-ethoxypropyl)-N-methyl-2-oxoacetamide
• Synonyms: 2-azepan-1-yl-N-(2-ethoxypropyl)-N-methyl-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0384097
• LogD (pH = 7.4): 1.0384097
• Log P: 1.0384097
• Molar Refractivity: 74.6237 cm^3
• Polarizability: 28.917408 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.85
• LOG S: -1.9
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5