N-(2-hydroxy-3-methoxypropyl)-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase ID: 218776
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c12oc(c(c(=O)c1cccc2C(=O)NCC(O)COC)C)c1ccccc1
• Canonical SMILES: COCC(CNC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C)O
• InChI: InChI=1S/C21H21NO5/c1-13-18(24)16-9-6-10-17(21(25)22-11-15(23)12-26-2)20(16)27-19(13)14-7-4-3-5-8-14/h3-10,15,23H,11-12H2,1-2H3,(H,22,25)
• InChIKey: CIJNVJFAKIMZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-3-methoxypropyl)-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC Traditional name: N-(2-hydroxy-3-methoxypropyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

Database IDs

• PubChem SID: 164274686
• PubChem CID: 16408724

CALCULATED PROPERTIES

• Acid pKa: 13.37384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7599413
• LogD (pH = 7.4): 1.7599411
• Log P: 1.7599415
• Molar Refractivity: 102.3094 cm^3
• Polarizability: 38.6306 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds