N-[(2S,4R,6S)-2-benzyl-6-(quinoxalin-2-yl)oxan-4-yl]acetamide

• ChemBase ID: 336061
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n1c([C@H]2O[C@H](C[C@H](C2)NC(=O)C)Cc2ccccc2)cnc2c1cccc2
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-15(26)24-17-12-18(11-16-7-3-2-4-8-16)27-22(13-17)21-14-23-19-9-5-6-10-20(19)25-21/h2-10,14,17-18,22H,11-13H2,1H3,(H,24,26)/t17-,18+,22+/m1/s1
• InChIKey: ZCMONLSELDEGEX-FGSXEWAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-benzyl-6-(quinoxalin-2-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-benzyl-6-(quinoxalin-2-yl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-benzyl-6-quinoxalin-2-yltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5711896
• LogD (pH = 7.4): 2.5712087
• Log P: 2.5712092
• Molar Refractivity: 102.104 cm^3
• Polarizability: 41.489742 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.98
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4