N-(3-hydroxypropyl)-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 211359
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C21H21NO5/c1-14-18(26-13-19(24)22-10-5-11-23)9-8-16-17(12-20(25)27-21(14)16)15-6-3-2-4-7-15/h2-4,6-9,12,23H,5,10-11,13H2,1H3,(H,22,24)
• InChIKey: SJWCUYRJONWLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164267269
• PubChem CID: 4838168

CALCULATED PROPERTIES

• Acid pKa: 14.574629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8368828
• LogD (pH = 7.4): 1.8368828
• Log P: 1.8368828
• Molar Refractivity: 110.5669 cm^3
• Polarizability: 38.769695 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds