N-methyl-2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide

• ChemBase ID: 218439
• Molecular Formular: C22H25NO9
• Molecular Mass: 447.4352
• Monoisotopic Mass: 447.15293139
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)N(CC(C(C(C(O)CO)O)O)O)C
• Canonical SMILES: OCC(C(C(C(CN(C(=O)COc1ccc2c(c1)oc(=O)c1c2cccc1)C)O)O)O)O
• InChI: InChI=1S/C22H25NO9/c1-23(9-16(25)20(28)21(29)17(26)10-24)19(27)11-31-12-6-7-14-13-4-2-3-5-15(13)22(30)32-18(14)8-12/h2-8,16-17,20-21,24-26,28-29H,9-11H2,1H3
• InChIKey: UVCZLFMXOLRPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide
• IUPAC Traditional name: N-methyl-2-({6-oxobenzo[c]chromen-3-yl}oxy)-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide

Database IDs

• PubChem SID: 164274349
• PubChem CID: 16408404

CALCULATED PROPERTIES

• Acid pKa: 12.646823
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.3253928
• LogD (pH = 7.4): -1.3253952
• Log P: -1.3253927
• Molar Refractivity: 111.2448 cm^3
• Polarizability: 44.746456 Å^3
• Polar Surface Area: 156.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds