N-(oxan-4-ylmethyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 225751
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC1CCOCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCC1CCOCC1
• InChI: InChI=1S/C22H25NO5/c1-12-11-27-20-14(3)21-17(8-16(12)20)13(2)18(22(25)28-21)9-19(24)23-10-15-4-6-26-7-5-15/h8,11,15H,4-7,9-10H2,1-3H3,(H,23,24)
• InChIKey: RCEPRBRTIBCANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-ylmethyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(oxan-4-ylmethyl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164281661
• PubChem CID: 71753525

CALCULATED PROPERTIES

• Acid pKa: 14.758558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6271179
• LogD (pH = 7.4): 2.627118
• Log P: 2.627118
• Molar Refractivity: 105.39 cm^3
• Polarizability: 41.350174 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