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

• ChemBase ID: 214008
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCCC(C)C)C)C)C
• Canonical SMILES: CC(CCNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)C
• InChI: InChI=1S/C21H25NO4/c1-11(2)6-7-22-17(23)9-15-14(5)19-16(26-21(15)24)8-12(3)18-13(4)10-25-20(18)19/h8,10-11H,6-7,9H2,1-5H3,(H,22,23)
• InChIKey: NXIXJPLNNMLKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269918
• PubChem CID: 4869307

CALCULATED PROPERTIES

• Acid pKa: 14.714549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8162494
• LogD (pH = 7.4): 3.8162494
• Log P: 3.8162494
• Molar Refractivity: 100.5187 cm^3
• Polarizability: 39.54183 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