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

• ChemBase ID: 213941
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCCCOC(C)C)C)C)C
• Canonical SMILES: CC(OCCCNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)C
• InChI: InChI=1S/C22H27NO5/c1-12(2)26-8-6-7-23-18(24)10-16-15(5)20-17(28-22(16)25)9-13(3)19-14(4)11-27-21(19)20/h9,11-12H,6-8,10H2,1-5H3,(H,23,24)
• InChIKey: WJEOERQAUNQPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269851
• PubChem CID: 4869184

CALCULATED PROPERTIES

• Acid pKa: 14.707138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9916985
• LogD (pH = 7.4): 2.9916985
• Log P: 2.9916985
• Molar Refractivity: 107.1728 cm^3
• Polarizability: 42.076916 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds