N-[(2S,4R,6S)-2-benzyl-6-[4-(1H-1,2,4-triazol-1-yl)phenyl]oxan-4-yl]acetamide

• ChemBase ID: 370239
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(ncnc1)c1ccc([C@H]2O[C@H](C[C@H](C2)NC(=O)C)Cc2ccccc2)cc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C22H24N4O2/c1-16(27)25-19-12-21(11-17-5-3-2-4-6-17)28-22(13-19)18-7-9-20(10-8-18)26-15-23-14-24-26/h2-10,14-15,19,21-22H,11-13H2,1H3,(H,25,27)/t19-,21+,22+/m1/s1
• InChIKey: GVZHSFSPPHQTDN-HJNYFJLDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-benzyl-6-[4-(1H-1,2,4-triazol-1-yl)phenyl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-benzyl-6-[4-(1,2,4-triazol-1-yl)phenyl]oxan-4-yl]acetamide
• Synonyms: N-{(2S*,4R*,6S*)-2-benzyl-6-[4-(1H-1,2,4-triazol-1-yl)phenyl]tetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.480178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4109163
• LogD (pH = 7.4): 2.4110131
• Log P: 2.4110143
• Molar Refractivity: 108.6945 cm^3
• Polarizability: 41.937183 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.44
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5