2-(azepan-1-yl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]acetamide

• ChemBase ID: 687671
• Molecular Formular: C14H26N2O3
• Molecular Mass: 270.36784
• Monoisotopic Mass: 270.1943427
• SMILES: N(C(=O)CN1CCCCCC1)[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)CN1CCCCCC1
• InChI: InChI=1S/C14H26N2O3/c1-2-19-13-11-18-10-12(13)15-14(17)9-16-7-5-3-4-6-8-16/h12-13H,2-11H2,1H3,(H,15,17)/t12-,13-/m0/s1
• InChIKey: LODMADLEHWTMPB-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]acetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]acetamide
• Synonyms: 2-azepan-1-yl-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.355095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6848304
• LogD (pH = 7.4): 0.04561231
• Log P: 0.59068716
• Molar Refractivity: 73.7416 cm^3
• Polarizability: 29.192114 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.27
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5