N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(quinolin-8-yloxy)oxan-3-yl]acetamide

• ChemBase ID: 224263
• Molecular Formular: C17H20N2O6
• Molecular Mass: 348.3505
• Monoisotopic Mass: 348.13213637
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c2ncccc2ccc1)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cccc3c2nccc3)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C17H20N2O6/c1-9(21)19-14-16(23)15(22)12(8-20)25-17(14)24-11-6-2-4-10-5-3-7-18-13(10)11/h2-7,12,14-17,20,22-23H,8H2,1H3,(H,19,21)/t12-,14-,15-,16-,17-/m1/s1
• InChIKey: AJLQASGWUOGLOB-LMHBHQSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(quinolin-8-yloxy)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(quinolin-8-yloxy)oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164280173
• PubChem CID: 52904991

CALCULATED PROPERTIES

• Acid pKa: 12.230105
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.7295683
• LogD (pH = 7.4): -0.7287841
• Log P: -0.7287681
• Molar Refractivity: 85.2059 cm^3
• Polarizability: 35.427982 Å^3
• Polar Surface Area: 121.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds