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

• ChemBase ID: 513315
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: O1[C@@H](C[C@@H](C[C@@H]1c1ccccc1)NC(=O)C)c1ccc(Cn2nccc2)cc1
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)c1ccccc1)c1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C23H25N3O2/c1-17(27)25-21-14-22(19-6-3-2-4-7-19)28-23(15-21)20-10-8-18(9-11-20)16-26-13-5-12-24-26/h2-13,21-23H,14-16H2,1H3,(H,25,27)/t21-,22-,23+/m1/s1
• InChIKey: QBNRURVJJKTMID-ZLNRFVROSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8752642
• LogD (pH = 7.4): 2.8753858
• Log P: 2.8753874
• Molar Refractivity: 119.9197 cm^3
• Polarizability: 42.13893 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: 1.55
• LOG S: -3.26
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5