(2E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 123617
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C(=C\N(C)C)/C(=O)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CN(/C=C/C(=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C14H17NO3/c1-15(2)7-6-12(16)11-4-5-13-14(10-11)18-9-3-8-17-13/h4-7,10H,3,8-9H2,1-2H3/b7-6+
• InChIKey: YLVGILBUYDYDQO-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)prop-2-en-1-one
• Synonyms: (E)-1-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-3-(dimethylamino)prop-2-en-1-one

Database IDs

• PubChem SID: 162217970
• PubChem CID: 45493538

CALCULATED PROPERTIES

• Acid pKa: 17.446192
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7170993
• LogD (pH = 7.4): 1.4249443
• Log P: 1.4483136
• Molar Refractivity: 70.6358 cm^3
• Polarizability: 26.632364 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true