N-(2-{7-methoxy-6-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylacetamide

• ChemBase ID: 197941
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12c(c(/C=C/C(=O)c3ccccc3)c(cc1OCO2)CCN(C(=O)C)C)OC
• Canonical SMILES: COc1c(/C=C/C(=O)c2ccccc2)c(CCN(C(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C22H23NO5/c1-15(24)23(2)12-11-17-13-20-22(28-14-27-20)21(26-3)18(17)9-10-19(25)16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3/b10-9+
• InChIKey: DOVOGHZYYMDCMB-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-methoxy-6-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylacetamide
• IUPAC Traditional name: N-(2-{7-methoxy-6-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylacetamide

Database IDs

• PubChem SID: 164253851
• PubChem CID: 5885432

CALCULATED PROPERTIES

• Acid pKa: 16.296673
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8128395
• LogD (pH = 7.4): 2.8128397
• Log P: 2.8128397
• Molar Refractivity: 106.676 cm^3
• Polarizability: 40.73249 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds