N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase ID: 180571
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: O1C(C(NC(=O)c2ccc(cc2)OCC=C)C)COc2c1cccc2
• Canonical SMILES: C=CCOc1ccc(cc1)C(=O)NC(C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H21NO4/c1-3-12-23-16-10-8-15(9-11-16)20(22)21-14(2)19-13-24-17-6-4-5-7-18(17)25-19/h3-11,14,19H,1,12-13H2,2H3,(H,21,22)
• InChIKey: MSNMEVMJLUCFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-(prop-2-en-1-yloxy)benzamide

Database IDs

• PubChem SID: 164236481
• PubChem CID: 2852148

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Acid pKa: 15.121875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4123356
• Log P: 3.412336
• Molar Refractivity: 94.7944 cm^3
• Polarizability: 36.70409 Å^3
• Polar Surface Area: 56.79 Å^2
• Lipinski's Rule of Five: true
• LogD (pH = 7.4): 3.412336

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds