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

• ChemBase ID: 824958
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1CC(C)C)c1ccc(c2ncccc2)cc1
• Canonical SMILES: CC(C[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1ccc(cc1)c1ccccn1)C
• InChI: InChI=1S/C22H28N2O2/c1-15(2)12-20-13-19(24-16(3)25)14-22(26-20)18-9-7-17(8-10-18)21-6-4-5-11-23-21/h4-11,15,19-20,22H,12-14H2,1-3H3,(H,24,25)/t19-,20+,22+/m1/s1
• InChIKey: ZETUUFUZNMDLIL-URVUXULASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-(2-methylpropyl)-6-[4-(pyridin-2-yl)phenyl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-(2-methylpropyl)-6-[4-(pyridin-2-yl)phenyl]oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-isobutyl-6-(4-pyridin-2-ylphenyl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.760434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3912318
• LogD (pH = 7.4): 3.4244606
• Log P: 3.4249024
• Molar Refractivity: 102.8206 cm^3
• Polarizability: 41.838146 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -4.07
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5