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

• ChemBase ID: 213921
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCCC(C)C)C
• Canonical SMILES: CC(CCNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)C
• InChI: InChI=1S/C22H27NO4/c1-11(2)7-8-23-18(24)10-16-14(5)20-17(27-22(16)25)9-12(3)19-13(4)15(6)26-21(19)20/h9,11H,7-8,10H2,1-6H3,(H,23,24)
• InChIKey: FMLLDIYYYOMGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269831
• PubChem CID: 4869145

CALCULATED PROPERTIES

• Acid pKa: 14.725704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0158105
• LogD (pH = 7.4): 4.0158105
• Log P: 4.0158105
• Molar Refractivity: 105.6684 cm^3
• Polarizability: 41.30544 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds