N-[(2S,4R,6R)-2-benzyl-6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]oxan-4-yl]acetamide

• ChemBase ID: 498959
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: n1(nc(cc1C)C)CC[C@H]1O[C@H](C[C@@H](NC(=O)C)C1)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@H]1C[C@@H](CCn2nc(cc2C)C)O[C@H](C1)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-15-11-16(2)24(23-15)10-9-20-13-19(22-17(3)25)14-21(26-20)12-18-7-5-4-6-8-18/h4-8,11,19-21H,9-10,12-14H2,1-3H3,(H,22,25)/t19-,20+,21-/m0/s1
• InChIKey: UKADMTIRFCUDIN-HBMCJLEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-benzyl-6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-benzyl-6-[2-(3,5-dimethylpyrazol-1-yl)ethyl]oxan-4-yl]acetamide
• Synonyms: N-{(2S*,4R*,6R*)-2-benzyl-6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]tetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.789884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9046581
• LogD (pH = 7.4): 1.9076759
• Log P: 1.9077145
• Molar Refractivity: 114.1451 cm^3
• Polarizability: 39.68282 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -3.16
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6