N-[(2S,4R,6R)-2-ethyl-6-heptyloxan-4-yl]acetamide

• ChemBase ID: 513587
• Molecular Formular: C16H31NO2
• Molecular Mass: 269.42284
• Monoisotopic Mass: 269.23547924
• SMILES: O1[C@H](C[C@@H](NC(=O)C)C[C@H]1CCCCCCC)CC
• Canonical SMILES: CCCCCCC[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC
• InChI: InChI=1S/C16H31NO2/c1-4-6-7-8-9-10-16-12-14(17-13(3)18)11-15(5-2)19-16/h14-16H,4-12H2,1-3H3,(H,17,18)/t14-,15+,16-/m1/s1
• InChIKey: SCQZCDJIBDNFBX-OWCLPIDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-ethyl-6-heptyloxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-ethyl-6-heptyloxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6R*)-2-ethyl-6-heptyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.112656
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.255612
• LogD (pH = 7.4): 3.255612
• Log P: 3.255612
• Molar Refractivity: 78.7287 cm^3
• Polarizability: 31.369408 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.29
• LOG S: -3.98
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 8