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

• ChemBase ID: 213925
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCC1OCCC1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)NCC1CCCO1
• InChI: InChI=1S/C22H25NO5/c1-11-8-17-20(21-19(11)12(2)14(4)27-21)13(3)16(22(25)28-17)9-18(24)23-10-15-6-5-7-26-15/h8,15H,5-7,9-10H2,1-4H3,(H,23,24)
• InChIKey: PQEUWLDLHLRDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269835
• PubChem CID: 4869151

CALCULATED PROPERTIES

• Acid pKa: 14.650129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8234816
• LogD (pH = 7.4): 2.8234816
• Log P: 2.8234816
• Molar Refractivity: 105.5009 cm^3
• Polarizability: 41.273045 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds