N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide

• ChemBase ID: 227483
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NCCCc1nc2c([nH]1)cccc2
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCCCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H25N3O4/c1-15-12-24(29)31-21-14-20(30-2)16(13-17(15)21)9-10-23(28)25-11-5-8-22-26-18-6-3-4-7-19(18)27-22/h3-4,6-7,12-14H,5,8-11H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: YHGAMNCELPTVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide
• IUPAC Traditional name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamide

Database IDs

• PubChem SID: 164283393
• PubChem CID: 71754614

CALCULATED PROPERTIES

• Acid pKa: 11.83425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7961252
• LogD (pH = 7.4): 3.0296156
• Log P: 3.033705
• Molar Refractivity: 117.2258 cm^3
• Polarizability: 46.219536 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds