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

• ChemBase ID: 213697
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCn1cncc1
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCCCn1cncc1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H29N3O5/c1-4-16-12-21(29)31-23-17-6-7-24(2,3)32-18(17)13-19(22(16)23)30-14-20(28)26-8-5-10-27-11-9-25-15-27/h9,11-13,15H,4-8,10,14H2,1-3H3,(H,26,28)
• InChIKey: SQWWOLPKBDNQLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269607
• PubChem CID: 4868788

CALCULATED PROPERTIES

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.775884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7223564
• LogD (pH = 7.4): 2.1865273
• Log P: 2.2551925
• Molar Refractivity: 119.935 cm^3
• Polarizability: 45.989372 Å^3
• Polar Surface Area: 91.68 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds