2-(2-tert-butylphenoxy)-1-(1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 242157
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(=O)COc2c(C(C)(C)C)cccc2)CCCNCC1
• Canonical SMILES: O=C(N1CCNCCC1)COc1ccccc1C(C)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-17(2,3)14-7-4-5-8-15(14)21-13-16(20)19-11-6-9-18-10-12-19/h4-5,7-8,18H,6,9-13H2,1-3H3
• InChIKey: IZFHQNHTYAAKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-tert-butylphenoxy)-1-(1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-tert-butylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
• Synonyms: 2-(2-tert-butylphenoxy)-1-(1,4-diazepan-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD16453091
• PubChem SID: 164298067
• PubChem CID: 61563875

CALCULATED PROPERTIES

• Acid pKa: 16.57407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87610257
• LogD (pH = 7.4): 0.7566194
• Log P: 2.003055
• Molar Refractivity: 84.5081 cm^3
• Polarizability: 33.190315 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.938

Product Information

• Purity: 95%