N-methyl-2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide

• ChemBase ID: 217930
• Molecular Formular: C22H31NO9
• Molecular Mass: 453.48284
• Monoisotopic Mass: 453.19988158
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)N(CC(C(C(C(O)CO)O)O)O)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N(CC(C(C(C(CO)O)O)O)O)C
• InChI: InChI=1S/C22H31NO9/c1-4-5-13-8-19(28)32-22-12(2)17(7-6-14(13)22)31-11-18(27)23(3)9-15(25)20(29)21(30)16(26)10-24/h6-8,15-16,20-21,24-26,29-30H,4-5,9-11H2,1-3H3
• InChIKey: NQNQVDSDHNAVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide
• IUPAC Traditional name: N-methyl-2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide

Database IDs

• PubChem SID: 164273840
• PubChem CID: 16407919

CALCULATED PROPERTIES

• Acid pKa: 12.646823
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.7654073
• LogD (pH = 7.4): -0.7654097
• Log P: -0.76540726
• Molar Refractivity: 114.3795 cm^3
• Polarizability: 44.692707 Å^3
• Polar Surface Area: 156.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds