4-(furan-2-ylmethyl)-9-methyl-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 201920
• Molecular Formular: C21H17NO4
• Molecular Mass: 347.36398
• Monoisotopic Mass: 347.11575803
• SMILES: c12c3c(OCN(C3)Cc3occc3)cc(c2c2c(c(=O)o1)cccc2)C
• Canonical SMILES: Cc1cc2OCN(Cc2c2c1c1ccccc1c(=O)o2)Cc1ccco1
• InChI: InChI=1S/C21H17NO4/c1-13-9-18-17(11-22(12-25-18)10-14-5-4-8-24-14)20-19(13)15-6-2-3-7-16(15)21(23)26-20/h2-9H,10-12H2,1H3
• InChIKey: LLYYEQCIHJIHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-9-methyl-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-9-methyl-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

Database IDs

• PubChem SID: 164257830
• PubChem CID: 909008

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9436166
• LogD (pH = 7.4): 3.9457428
• Log P: 3.94577
• Molar Refractivity: 96.8302 cm^3
• Polarizability: 38.319904 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds