N-ethyl-N-(oxan-4-ylmethyl)-2-(2-oxoazepan-1-yl)acetamide

• ChemBase ID: 527864
• Molecular Formular: C16H28N2O3
• Molecular Mass: 296.40512
• Monoisotopic Mass: 296.20999277
• SMILES: N1(C(=O)CCCCC1)CC(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)CN1CCCCCC1=O)CC1CCOCC1
• InChI: InChI=1S/C16H28N2O3/c1-2-17(12-14-7-10-21-11-8-14)16(20)13-18-9-5-3-4-6-15(18)19/h14H,2-13H2,1H3
• InChIKey: JTNODDDEFWHXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(oxan-4-ylmethyl)-2-(2-oxoazepan-1-yl)acetamide
• IUPAC Traditional name: N-ethyl-N-(oxan-4-ylmethyl)-2-(2-oxoazepan-1-yl)acetamide
• Synonyms: N-ethyl-2-(2-oxoazepan-1-yl)-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.479307
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43019167
• LogD (pH = 7.4): 0.43019173
• Log P: 0.43019173
• Molar Refractivity: 82.0989 cm^3
• Polarizability: 31.86858 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: 0.87
• LOG S: -2.1
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5