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

• ChemBase ID: 227045
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCc1ccncc1
• InChI: InChI=1S/C24H26N2O5/c1-15-12-21(28)30-23-17-4-8-24(2,3)31-18(17)13-19(22(15)23)29-14-20(27)26-11-7-16-5-9-25-10-6-16/h5-6,9-10,12-13H,4,7-8,11,14H2,1-3H3,(H,26,27)
• InChIKey: GWPHLTLUDUMBCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282955
• PubChem CID: 71754185

CALCULATED PROPERTIES

• Acid pKa: 14.643515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5229042
• LogD (pH = 7.4): 2.637463
• Log P: 2.6391993
• Molar Refractivity: 115.7388 cm^3
• Polarizability: 44.57823 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