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

• ChemBase ID: 504626
• Molecular Formular: C22H27NO2
• Molecular Mass: 337.45528
• Monoisotopic Mass: 337.20417911
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)C(C)C)c1c(c2ccccc2)cccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1ccccc1c1ccccc1)C(C)C
• InChI: InChI=1S/C22H27NO2/c1-15(2)21-13-18(23-16(3)24)14-22(25-21)20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-12,15,18,21-22H,13-14H2,1-3H3,(H,23,24)/t18-,21-,22+/m1/s1
• InChIKey: XHFPKMCJMQBFGB-QIJUGHKUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.09531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8901095
• LogD (pH = 7.4): 3.8901095
• Log P: 3.8901095
• Molar Refractivity: 100.6715 cm^3
• Polarizability: 40.920097 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: 3.15
• LOG S: -4.35
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4