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

• ChemBase ID: 185790
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c12c(c(oc1C)C)c(ccc/c/2=N\c1ccc(NC(=O)C)cc1)OCC
• Canonical SMILES: CCOc1ccc/c(=N\c2ccc(cc2)NC(=O)C)/c2c1c(C)oc2C
• InChI: InChI=1S/C21H22N2O3/c1-5-25-19-8-6-7-18(20-13(2)26-14(3)21(19)20)23-17-11-9-16(10-12-17)22-15(4)24/h6-12H,5H2,1-4H3,(H,22,24)/b23-18+
• InChIKey: CPXCDHRNIGYSPK-PTGBLXJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241700
• PubChem CID: 1206751

CALCULATED PROPERTIES

• Acid pKa: 14.350279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0991547
• LogD (pH = 7.4): 3.0992198
• Log P: 3.0992208
• Molar Refractivity: 108.9511 cm^3
• Polarizability: 38.32969 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds