3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1H-imidazol-1-yl)propyl]propanamide

• ChemBase ID: 211997
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCCCn1cncc1
• InChI: InChI=1S/C19H21N3O4/c1-13-15-4-3-14(23)11-17(15)26-19(25)16(13)5-6-18(24)21-7-2-9-22-10-8-20-12-22/h3-4,8,10-12,23H,2,5-7,9H2,1H3,(H,21,24)
• InChIKey: GHGQOHQODACJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1H-imidazol-1-yl)propyl]propanamide
• IUPAC Traditional name: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[3-(imidazol-1-yl)propyl]propanamide

Database IDs

• PubChem SID: 164267907
• PubChem CID: 6217397

CALCULATED PROPERTIES

• Acid pKa: 7.8185787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.592138
• LogD (pH = 7.4): 0.9072213
• Log P: 0.9159073
• Molar Refractivity: 96.5608 cm^3
• Polarizability: 36.834312 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds