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

• ChemBase ID: 197842
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C22H27NO4/c1-12(2)8-9-23-21(24)7-6-16-14(4)18-10-17-13(3)15(5)26-19(17)11-20(18)27-22(16)25/h10-12H,6-9H2,1-5H3,(H,23,24)
• InChIKey: BRBCFEFPFXDRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253752
• PubChem CID: 1752025

CALCULATED PROPERTIES

• Acid pKa: 15.301971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9469569
• LogD (pH = 7.4): 3.9469578
• Log P: 3.946958
• Molar Refractivity: 105.2282 cm^3
• Polarizability: 41.381153 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds