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

• ChemBase ID: 573671
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n1c([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CCc2ccccc2)cnc2c1cccc2
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C23H25N3O2/c1-16(27)25-18-13-19(12-11-17-7-3-2-4-8-17)28-23(14-18)22-15-24-20-9-5-6-10-21(20)26-22/h2-10,15,18-19,23H,11-14H2,1H3,(H,25,27)/t18-,19+,23+/m1/s1
• InChIKey: SBFHRIQEHLJJRB-MSYCTHLASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.649048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0157583
• LogD (pH = 7.4): 3.0157776
• Log P: 3.0157778
• Molar Refractivity: 106.705 cm^3
• Polarizability: 43.336525 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.4
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5