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

• ChemBase ID: 484701
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: n1c([C@H]2O[C@H](C[C@H](C2)NC(=O)C)C2CCCCC2)cnc2c1cccc2
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cnc2c(n1)cccc2)C1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c1-14(25)23-16-11-20(15-7-3-2-4-8-15)26-21(12-16)19-13-22-17-9-5-6-10-18(17)24-19/h5-6,9-10,13,15-16,20-21H,2-4,7-8,11-12H2,1H3,(H,23,25)/t16-,20-,21+/m1/s1
• InChIKey: QYDODFFXQKNOKC-HBGVWJBISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.640975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6723387
• LogD (pH = 7.4): 2.6723578
• Log P: 2.672358
• Molar Refractivity: 98.4814 cm^3
• Polarizability: 40.44061 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.32
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3