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

• ChemBase ID: 214133
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)C
• InChI: InChI=1S/C20H25NO5/c1-11(2)21-16(22)10-24-15-9-14-13(6-7-20(4,5)26-14)19-18(15)12(3)8-17(23)25-19/h8-9,11H,6-7,10H2,1-5H3,(H,21,22)
• InChIKey: KWKRZNCPDNWKKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270043
• PubChem CID: 4869515

CALCULATED PROPERTIES

• Acid pKa: 14.716008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6171203
• LogD (pH = 7.4): 2.6171203
• Log P: 2.6171203
• Molar Refractivity: 97.6955 cm^3
• Polarizability: 37.733368 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds