N-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)acetamide

• ChemBase ID: 37027
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1cc(cc2c1OCCOC2)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)COCCO2
• InChI: InChI=1S/C11H13NO3/c1-8(13)12-10-2-3-11-9(6-10)7-14-4-5-15-11/h2-3,6H,4-5,7H2,1H3,(H,12,13)
• InChIKey: RZLYWIHGYXJSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)acetamide
• IUPAC Traditional name: N-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)acetamide
• Synonyms: N-(2,3-Dihydro-5H-1,4-benzodioxepin-7-yl)acetamide

Database IDs

• MDL Number: MFCD12028071
• PubChem SID: 161000334
• PubChem CID: 25220440

CALCULATED PROPERTIES

• Acid pKa: 14.838567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7575367
• LogD (pH = 7.4): 0.7575367
• Log P: 0.7575367
• Molar Refractivity: 56.9823 cm^3
• Polarizability: 21.382795 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false