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

• ChemBase ID: 212123
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(C(=O)NCCCO)C
• Canonical SMILES: OCCCNC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C22H23NO5/c1-14-19(27-15(2)22(26)23-11-6-12-24)10-9-17-18(13-20(25)28-21(14)17)16-7-4-3-5-8-16/h3-5,7-10,13,15,24H,6,11-12H2,1-2H3,(H,23,26)
• InChIKey: ZTQFRBGLPKVIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268033
• PubChem CID: 4839838

CALCULATED PROPERTIES

• Acid pKa: 14.592922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.405647
• LogD (pH = 7.4): 2.405647
• Log P: 2.405647
• Molar Refractivity: 115.0608 cm^3
• Polarizability: 40.607986 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