N-[(2R,4R,6S)-2-tert-butyl-6-[3-(1H-pyrazol-1-yl)phenyl]oxan-4-yl]acetamide

• ChemBase ID: 788519
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n1(nccc1)c1cc([C@H]2O[C@H](C[C@H](C2)NC(=O)C)C(C)(C)C)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cccc(c1)n1cccn1)C(C)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(24)22-16-12-18(25-19(13-16)20(2,3)4)15-7-5-8-17(11-15)23-10-6-9-21-23/h5-11,16,18-19H,12-13H2,1-4H3,(H,22,24)/t16-,18-,19+/m0/s1
• InChIKey: NFRLFYDRZXZZKE-YTQUADARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-tert-butyl-6-[3-(1H-pyrazol-1-yl)phenyl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-tert-butyl-6-[3-(pyrazol-1-yl)phenyl]oxan-4-yl]acetamide
• Synonyms: N-{(2R*,4R*,6S*)-2-tert-butyl-6-[3-(1H-pyrazol-1-yl)phenyl]tetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.750598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7066464
• LogD (pH = 7.4): 2.706703
• Log P: 2.7067037
• Molar Refractivity: 98.2951 cm^3
• Polarizability: 38.83063 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.41
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4