N-[3-(1H-imidazol-1-yl)propyl]-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 211210
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCCCn1cncc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCCCn1cncc1
• InChI: InChI=1S/C21H25N3O4/c1-14-16-5-7-18(27-3)15(2)20(16)28-21(26)17(14)6-8-19(25)23-9-4-11-24-12-10-22-13-24/h5,7,10,12-13H,4,6,8-9,11H2,1-3H3,(H,23,25)
• InChIKey: GYDOUKAGAQCJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164267120
• PubChem CID: 4837836

CALCULATED PROPERTIES

• Acid pKa: 15.239027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2537333
• LogD (pH = 7.4): 1.7179052
• Log P: 1.7865705
• Molar Refractivity: 106.0843 cm^3
• Polarizability: 40.504105 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds