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

• ChemBase ID: 249953
• Molecular Formular: C15H20ClNO3
• Molecular Mass: 297.7772
• Monoisotopic Mass: 297.11317119
• SMILES: c1(C(NC(=O)CCl)C(C)C)cc2c(OCCCO2)cc1
• Canonical SMILES: ClCC(=O)NC(c1ccc2c(c1)OCCCO2)C(C)C
• InChI: InChI=1S/C15H20ClNO3/c1-10(2)15(17-14(18)9-16)11-4-5-12-13(8-11)20-7-3-6-19-12/h4-5,8,10,15H,3,6-7,9H2,1-2H3,(H,17,18)
• InChIKey: XMUMZMQOEWGUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07329994
• PubChem SID: 164305863
• PubChem CID: 4962809

CALCULATED PROPERTIES

• Acid pKa: 11.59122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.332367
• LogD (pH = 7.4): 2.3323424
• Log P: 2.3323672
• Molar Refractivity: 77.9656 cm^3
• Polarizability: 30.580505 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 92°C
• Hydrophobicity(logP): 2.883

Product Information

• Purity: 95%