N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase ID: 219080
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)NC(CO)(CO)C)C)c1ccccc1
• Canonical SMILES: OCC(NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C)(CO)C
• InChI: InChI=1S/C21H21NO5/c1-13-17(25)15-9-6-10-16(20(26)22-21(2,11-23)12-24)19(15)27-18(13)14-7-4-3-5-8-14/h3-10,23-24H,11-12H2,1-2H3,(H,22,26)
• InChIKey: UYXBVRMASFBLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC Traditional name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

Database IDs

• PubChem SID: 164274990
• PubChem CID: 16409000

CALCULATED PROPERTIES

• Acid pKa: 13.592336
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3973916
• LogD (pH = 7.4): 1.3973914
• Log P: 1.3973917
• Molar Refractivity: 102.1964 cm^3
• Polarizability: 38.559162 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds