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

• ChemBase ID: 213759
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NC(CC)C)C)C)C
• Canonical SMILES: CCC(NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)C
• InChI: InChI=1S/C20H23NO4/c1-6-12(4)21-16(22)8-14-13(5)18-15(25-20(14)23)7-10(2)17-11(3)9-24-19(17)18/h7,9,12H,6,8H2,1-5H3,(H,21,22)
• InChIKey: RJQSGKSHUQPZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269669
• PubChem CID: 4868887

CALCULATED PROPERTIES

• Acid pKa: 14.656482
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5012364
• LogD (pH = 7.4): 3.5012367
• Log P: 3.5012367
• Molar Refractivity: 95.7879 cm^3
• Polarizability: 37.699722 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