N-[(2S,4R,6R)-2-(3-acetylphenyl)-6-(propan-2-yl)oxan-4-yl]acetamide

• ChemBase ID: 664199
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: O1[C@@H](C[C@@H](C[C@@H]1C(C)C)NC(=O)C)c1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cccc(c1)C(=O)C)C(C)C
• InChI: InChI=1S/C18H25NO3/c1-11(2)17-9-16(19-13(4)21)10-18(22-17)15-7-5-6-14(8-15)12(3)20/h5-8,11,16-18H,9-10H2,1-4H3,(H,19,21)/t16-,17-,18+/m1/s1
• InChIKey: FBKAQMHYOCOUMH-KURKYZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-(3-acetylphenyl)-6-(propan-2-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-(3-acetylphenyl)-6-isopropyloxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6R*)-2-(3-acetylphenyl)-6-isopropyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.490438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8005317
• LogD (pH = 7.4): 1.8005317
• Log P: 1.8005317
• Molar Refractivity: 85.9381 cm^3
• Polarizability: 33.64281 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.0
• LOG S: -2.27
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4