N-[(4E)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 197215
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c12c(c(oc1C)C)c(ccc/c/2=N\c1cc2c(OCO2)cc1)OCC
• Canonical SMILES: CCOc1ccc/c(=N\c2ccc3c(c2)OCO3)/c2c1c(C)oc2C
• InChI: InChI=1S/C20H19NO4/c1-4-22-17-7-5-6-15(19-12(2)25-13(3)20(17)19)21-14-8-9-16-18(10-14)24-11-23-16/h5-10H,4,11H2,1-3H3/b21-15+
• InChIKey: APMOJZJIKAOQGQ-RCCKNPSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4E)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: N-[(4E)-8-ethoxy-1,3-dimethylcyclohepta[c]furan-4-ylidene]-2H-1,3-benzodioxol-5-amine

Database IDs

• PubChem SID: 164253125
• PubChem CID: 907471

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.484687
• LogD (pH = 7.4): 3.484743
• Log P: 3.4847438
• Molar Refractivity: 99.855 cm^3
• Polarizability: 35.918953 Å^3
• Polar Surface Area: 53.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds