3,5-dimethoxy-N-{4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}benzamide

• ChemBase ID: 189177
• Molecular Formular: C22H19NO5
• Molecular Mass: 377.38996
• Monoisotopic Mass: 377.12632271
• SMILES: c12c(c3c(o1)cccc3)cc(c(NC(=O)c1cc(cc(c1)OC)OC)c2)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)Nc1cc2oc3c(c2cc1OC)cccc3
• InChI: InChI=1S/C22H19NO5/c1-25-14-8-13(9-15(10-14)26-2)22(24)23-18-12-20-17(11-21(18)27-3)16-6-4-5-7-19(16)28-20/h4-12H,1-3H3,(H,23,24)
• InChIKey: AIPPXLBYUXTGHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}benzamide

Database IDs

• PubChem SID: 164245087
• PubChem CID: 2634088

CALCULATED PROPERTIES

• Acid pKa: 9.251952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.770045
• LogD (pH = 7.4): 3.7643578
• Log P: 3.770118
• Molar Refractivity: 106.1499 cm^3
• Polarizability: 42.389874 Å^3
• Polar Surface Area: 69.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds