N-[3-(1H-imidazol-1-yl)propyl]-2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}propanamide

• ChemBase ID: 213322
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCCCn1cncc1)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(C(=O)NCCCn1cncc1)C
• InChI: InChI=1S/C25H25N3O5/c1-17(25(30)27-10-3-12-28-13-11-26-16-28)32-20-8-9-21-22(15-24(29)33-23(21)14-20)18-4-6-19(31-2)7-5-18/h4-9,11,13-17H,3,10,12H2,1-2H3,(H,27,30)
• InChIKey: VXJGZXNPBUVEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269232
• PubChem CID: 4967048

CALCULATED PROPERTIES

• Acid pKa: 14.510029
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7987472
• LogD (pH = 7.4): 2.262918
• Log P: 2.3315833
• Molar Refractivity: 132.131 cm^3
• Polarizability: 47.153404 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds