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

• ChemBase ID: 214507
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCc1ccncc1
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCc1ccncc1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H26N2O5/c1-4-16-11-21(28)30-23-17-5-8-24(2,3)31-18(17)12-19(22(16)23)29-14-20(27)26-13-15-6-9-25-10-7-15/h6-7,9-12H,4-5,8,13-14H2,1-3H3,(H,26,27)
• InChIKey: RKYRFQLKAHOXEE-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-(pyridin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-({4-ethyl-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(pyridin-4-ylmethyl)acetamide

Database IDs

• PubChem SID: 164270417
• PubChem CID: 4967717

CALCULATED PROPERTIES

• Acid pKa: 13.758871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6854198
• LogD (pH = 7.4): 2.7934854
• Log P: 2.7951066
• Molar Refractivity: 115.5848 cm^3
• Polarizability: 44.576134 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds