N-(butan-2-yl)-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 213902
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NC(CC)C)C
• Canonical SMILES: CCC(NC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)C
• InChI: InChI=1S/C21H25NO4/c1-7-11(3)22-17(23)9-15-13(5)19-16(26-21(15)24)8-10(2)18-12(4)14(6)25-20(18)19/h8,11H,7,9H2,1-6H3,(H,22,23)
• InChIKey: GEUZPBLFBKDUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-(sec-butyl)-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164269812
• PubChem CID: 4869121

CALCULATED PROPERTIES

• Acid pKa: 14.671634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7007978
• LogD (pH = 7.4): 3.7007978
• Log P: 3.700798
• Molar Refractivity: 100.9376 cm^3
• Polarizability: 39.4631 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds