(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(2H-1,3-benzodioxol-5-ylmethyl)prop-2-enamide

• ChemBase ID: 193211
• Molecular Formular: C18H15NO5
• Molecular Mass: 325.3154
• Monoisotopic Mass: 325.09502259
• SMILES: c12c(OCO1)ccc(/C=C/C(=O)NCc1cc3c(OCO3)cc1)c2
• Canonical SMILES: O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H15NO5/c20-18(6-3-12-1-4-14-16(7-12)23-10-21-14)19-9-13-2-5-15-17(8-13)24-11-22-15/h1-8H,9-11H2,(H,19,20)/b6-3+
• InChIKey: HVURGXJLCPDJCM-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(2H-1,3-benzodioxol-5-ylmethyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(2H-1,3-benzodioxol-5-ylmethyl)prop-2-enamide

Database IDs

• PubChem SID: 164249121
• PubChem CID: 2163558

CALCULATED PROPERTIES

• Acid pKa: 14.705895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5237477
• LogD (pH = 7.4): 2.5237596
• Log P: 2.5237598
• Molar Refractivity: 85.9252 cm^3
• Polarizability: 33.273567 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds