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

• ChemBase ID: 696451
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: O1[C@H](C[C@@H](NC(=O)C)C[C@H]1CCn1nccc1)c1ccc(cc1)Cl
• Canonical SMILES: CC(=O)N[C@H]1C[C@@H](CCn2cccn2)O[C@H](C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-13(23)21-16-11-17(7-10-22-9-2-8-20-22)24-18(12-16)14-3-5-15(19)6-4-14/h2-6,8-9,16-18H,7,10-12H2,1H3,(H,21,23)/t16-,17+,18+/m0/s1
• InChIKey: LLNVEMVKAFFIDO-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8920304
• LogD (pH = 7.4): 1.8921647
• Log P: 1.8921665
• Molar Refractivity: 104.4537 cm^3
• Polarizability: 36.271404 Å^3
• Polar Surface Area: 56.15 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: 1.25
• LOG S: -2.81
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5