N-(3-methylbutyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 223668
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCC(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CC(CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)C
• InChI: InChI=1S/C21H25NO4/c1-11(2)6-7-22-18(23)9-17-13(4)16-8-15-12(3)10-25-19(15)14(5)20(16)26-21(17)24/h8,10-11H,6-7,9H2,1-5H3,(H,22,23)
• InChIKey: XFKVJLPLZDMYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(3-methylbutyl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164279578
• PubChem CID: 49652402

CALCULATED PROPERTIES

• Acid pKa: 14.7923565
• 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: 39.54125 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