N-[2-(1H-imidazol-4-yl)ethyl]-2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 220821
• Molecular Formular: C27H25N3O4
• Molecular Mass: 455.5051
• Monoisotopic Mass: 455.1845063
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1nc[nH]c1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C27H25N3O4/c1-15-20-11-22-24(18-7-5-4-6-8-18)17(3)33-26(22)16(2)25(20)34-27(32)21(15)12-23(31)29-10-9-19-13-28-14-30-19/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,28,30)(H,29,31)
• InChIKey: LOVKFDYSIHKSQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164276731
• PubChem CID: 24281031

CALCULATED PROPERTIES

• Acid pKa: 13.0910635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6740842
• LogD (pH = 7.4): 3.4111574
• Log P: 3.4631844
• Molar Refractivity: 129.0858 cm^3
• Polarizability: 51.38793 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds