3-[2-(azepan-1-yl)-1H-inden-3-yl]-1-phenylprop-2-en-1-one

• ChemBase ID: 83630
• Molecular Formular: C24H25NO
• Molecular Mass: 343.4614
• Monoisotopic Mass: 343.19361443
• SMILES: N1(C2=C(c3ccccc3C2)/C=C/C(=O)c2ccccc2)CCCCCC1
• Canonical SMILES: O=C(c1ccccc1)/C=C/C1=C(Cc2c1cccc2)N1CCCCCC1
• InChI: InChI=1S/C24H25NO/c26-24(19-10-4-3-5-11-19)15-14-22-21-13-7-6-12-20(21)18-23(22)25-16-8-1-2-9-17-25/h3-7,10-15H,1-2,8-9,16-18H2
• InChIKey: PIJDQZXVKRTRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(azepan-1-yl)-1H-inden-3-yl]-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-phenylprop-2-en-1-one
• Synonyms: 3-(2-azepan-1-yl-1H-inden-3-yl)-1-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00102928
• PubChem SID: 162070747
• PubChem CID: 5709275

CALCULATED PROPERTIES

• Acid pKa: 16.337723
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4655752
• LogD (pH = 7.4): 4.233442
• Log P: 4.9686904
• Molar Refractivity: 110.6317 cm^3
• Polarizability: 41.40626 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true