N-(4-{[(4E)-6-(2H-1,3-benzodioxol-5-yl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]amino}phenyl)acetamide

• ChemBase ID: 185717
• Molecular Formular: C28H26N2O5
• Molecular Mass: 470.51644
• Monoisotopic Mass: 470.18417194
• SMILES: c12c(/c(=N/c3ccc(NC(=O)C)cc3)/cc(cc2OCC)c2cc3c(OCO3)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)NC(=O)C)/c2c1c(C)oc2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H26N2O5/c1-5-32-26-14-20(19-6-11-24-25(13-19)34-15-33-24)12-23(27-16(2)35-17(3)28(26)27)30-22-9-7-21(8-10-22)29-18(4)31/h6-14H,5,15H2,1-4H3,(H,29,31)/b30-23+
• InChIKey: AWFKJNMDVNJNKM-JJKYIXSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(4E)-6-(2H-1,3-benzodioxol-5-yl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]amino}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[(4E)-6-(2H-1,3-benzodioxol-5-yl)-8-ethoxy-1,3-dimethylcyclohepta[c]furan-4-ylidene]amino}phenyl)acetamide

Database IDs

• PubChem SID: 164241627
• PubChem CID: 1203154

CALCULATED PROPERTIES

• Acid pKa: 14.349883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.238315
• LogD (pH = 7.4): 4.2383523
• Log P: 4.238353
• Molar Refractivity: 139.095 cm^3
• Polarizability: 50.460438 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds