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

• ChemBase ID: 224264
• Molecular Formular: C17H19ClN2O6
• Molecular Mass: 382.79556
• Monoisotopic Mass: 382.09316402
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c2c(c(cc1)Cl)cccn2)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(c3c2nccc3)Cl)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C17H19ClN2O6/c1-8(22)20-14-16(24)15(23)12(7-21)26-17(14)25-11-5-4-10(18)9-3-2-6-19-13(9)11/h2-6,12,14-17,21,23-24H,7H2,1H3,(H,20,22)/t12-,14-,15-,16-,17-/m1/s1
• InChIKey: HQJWXXCVGAUCSJ-LMHBHQSJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280174
• PubChem CID: 52904992

CALCULATED PROPERTIES

• Acid pKa: 11.643451
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.12484848
• LogD (pH = 7.4): -0.12474716
• Log P: -0.124723464
• Molar Refractivity: 90.0107 cm^3
• Polarizability: 37.35267 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