N-[(2R,4S,6R)-2-(4-chlorophenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase ID: 432413
• Molecular Formular: C17H24ClNO2
• Molecular Mass: 309.83096
• Monoisotopic Mass: 309.14955669
• SMILES: O1[C@H](C[C@@H](NC(=O)C)C[C@H]1CC(C)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(C[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H24ClNO2/c1-11(2)8-16-9-15(19-12(3)20)10-17(21-16)13-4-6-14(18)7-5-13/h4-7,11,15-17H,8-10H2,1-3H3,(H,19,20)/t15-,16+,17+/m0/s1
• InChIKey: CAROBMYFUXJONT-GVDBMIGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4S,6R)-2-(4-chlorophenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4S,6R)-2-(4-chlorophenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• Synonyms: N-[(2R*,4S*,6R*)-2-(4-chlorophenyl)-6-isobutyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.127403
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.213544
• LogD (pH = 7.4): 3.213544
• Log P: 3.213544
• Molar Refractivity: 85.0181 cm^3
• Polarizability: 33.614307 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.8
• LOG S: -3.85
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4