N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-(1-ethyl-1H-pyrazol-4-yl)oxan-4-yl]acetamide

• ChemBase ID: 700749
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)c2ccc(cc2)Cl)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-3-22-11-14(10-20-22)18-9-16(21-12(2)23)8-17(24-18)13-4-6-15(19)7-5-13/h4-7,10-11,16-18H,3,8-9H2,1-2H3,(H,21,23)/t16-,17-,18+/m1/s1
• InChIKey: UOARRGLEHVJAAO-KURKYZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-(1-ethyl-1H-pyrazol-4-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)oxan-4-yl]acetamide
• Synonyms: N-[(2R*,4R*,6S*)-2-(4-chlorophenyl)-6-(1-ethyl-1H-pyrazol-4-yl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.1117084
• LogD (pH = 7.4): 2.111766
• Log P: 2.1117668
• Molar Refractivity: 104.8605 cm^3
• Polarizability: 36.2654 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.782735
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.03
• LOG S: -2.61
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1