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

• ChemBase ID: 217701
• Molecular Formular: C23H27N3O5
• Molecular Mass: 425.47758
• Monoisotopic Mass: 425.19507098
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCc2nc[nH]c2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C23H27N3O5/c1-13-14(2)22(28)30-21-16-5-7-23(3,4)31-17(16)9-18(20(13)21)29-11-19(27)25-8-6-15-10-24-12-26-15/h9-10,12H,5-8,11H2,1-4H3,(H,24,26)(H,25,27)
• InChIKey: UOHKIMAQKVKAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273611
• PubChem CID: 16407698

CALCULATED PROPERTIES

• Acid pKa: 13.091353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3746756
• LogD (pH = 7.4): 2.1117487
• Log P: 2.1637754
• Molar Refractivity: 114.6298 cm^3
• Polarizability: 44.153076 Å^3
• Polar Surface Area: 102.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds