2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase ID: 213785
• Molecular Formular: C25H31N3O5
• Molecular Mass: 453.53074
• Monoisotopic Mass: 453.22637111
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCn1cncc1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NCCCn1cncc1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H31N3O5/c1-4-6-17-13-22(30)32-24-18-7-8-25(2,3)33-19(18)14-20(23(17)24)31-15-21(29)27-9-5-11-28-12-10-26-16-28/h10,12-14,16H,4-9,11,15H2,1-3H3,(H,27,29)
• InChIKey: GQJAOXUTBHOMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[3-(1H-imidazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-({8,8-dimethyl-2-oxo-4-propyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[3-(imidazol-1-yl)propyl]acetamide

Database IDs

• PubChem SID: 164269695
• PubChem CID: 4868928

CALCULATED PROPERTIES

• Acid pKa: 14.822162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1669252
• LogD (pH = 7.4): 2.631096
• Log P: 2.6997614
• Molar Refractivity: 124.536 cm^3
• Polarizability: 47.825714 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