N-(pyridin-2-ylmethyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 214027
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCc1ncccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCc1ccccn1
• InChI: InChI=1S/C23H24N2O4/c1-14-17-10-15-7-8-23(2,3)29-19(15)12-20(17)28-22(27)18(14)11-21(26)25-13-16-6-4-5-9-24-16/h4-6,9-10,12H,7-8,11,13H2,1-3H3,(H,25,26)
• InChIKey: VLTMBUDMRXFYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164269937
• PubChem CID: 4869326

CALCULATED PROPERTIES

• Acid pKa: 13.597507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6135929
• LogD (pH = 7.4): 2.6313436
• Log P: 2.6315753
• Molar Refractivity: 108.5373 cm^3
• Polarizability: 42.045662 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds