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

• ChemBase ID: 211874
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCc1occc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCc1ccco1
• InChI: InChI=1S/C22H21NO5/c1-11-14(4)27-20-13(3)21-17(8-16(11)20)12(2)18(22(25)28-21)9-19(24)23-10-15-6-5-7-26-15/h5-8H,9-10H2,1-4H3,(H,23,24)
• InChIKey: UOJZCVNJMLZZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267784
• PubChem CID: 4839313

CALCULATED PROPERTIES

• Acid pKa: 13.202413
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1896124
• LogD (pH = 7.4): 3.1896117
• Log P: 3.1896124
• Molar Refractivity: 104.2497 cm^3
• Polarizability: 40.39882 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds