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

• ChemBase ID: 520074
• Molecular Formular: C22H27NO2
• Molecular Mass: 337.45528
• Monoisotopic Mass: 337.20417911
• SMILES: O1[C@@H](C[C@@H](C[C@@H]1c1ccccc1)NC(=O)C)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)c1ccccc1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H27NO2/c1-15(2)17-9-11-19(12-10-17)22-14-20(23-16(3)24)13-21(25-22)18-7-5-4-6-8-18/h4-12,15,20-22H,13-14H2,1-3H3,(H,23,24)/t20-,21-,22+/m1/s1
• InChIKey: KDTUFRQBYHFBPK-VSKRKVRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-phenyl-6-[4-(propan-2-yl)phenyl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-(4-isopropylphenyl)-6-phenyloxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6R*)-2-(4-isopropylphenyl)-6-phenyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9349165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9680634
• LogD (pH = 7.4): 3.9680634
• Log P: 3.9680634
• Molar Refractivity: 100.5945 cm^3
• Polarizability: 39.44153 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: 3.1
• LOG S: -4.31
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4