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

• ChemBase ID: 214305
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCC(C)C)C)C)C
• Canonical SMILES: CC(CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)C
• InChI: InChI=1S/C20H23NO4/c1-10(2)8-21-16(22)7-14-13(5)18-15(25-20(14)23)6-11(3)17-12(4)9-24-19(17)18/h6,9-10H,7-8H2,1-5H3,(H,21,22)
• InChIKey: AKYTUTIFSAIZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270215
• PubChem CID: 4869805

CALCULATED PROPERTIES

• Acid pKa: 14.699858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4496343
• LogD (pH = 7.4): 3.4496343
• Log P: 3.4496343
• Molar Refractivity: 95.8407 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