(2E)-N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-phenylprop-2-enamide

• ChemBase ID: 182782
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: O1C(C(NC(=O)/C=C/c2ccccc2)C)COc2c1cccc2
• Canonical SMILES: O=C(NC(C1COc2c(O1)cccc2)C)/C=C/c1ccccc1
• InChI: InChI=1S/C19H19NO3/c1-14(18-13-22-16-9-5-6-10-17(16)23-18)20-19(21)12-11-15-7-3-2-4-8-15/h2-12,14,18H,13H2,1H3,(H,20,21)/b12-11+
• InChIKey: LXRRHXKHMAJLGT-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164238692
• PubChem CID: 5331360

CALCULATED PROPERTIES

• Acid pKa: 15.315422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.34396
• LogD (pH = 7.4): 3.3440144
• Log P: 3.3440151
• Molar Refractivity: 88.9142 cm^3
• Polarizability: 34.478825 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds