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

• ChemBase ID: 82142
• Molecular Formular: C25H27NO
• Molecular Mass: 357.48798
• Monoisotopic Mass: 357.20926449
• SMILES: N1(C2=C(c3ccccc3C2)/C=C/C(=O)c2cccc(c2)C)CCCCCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)/C=C/C1=C(Cc2c1cccc2)N1CCCCCC1
• InChI: InChI=1S/C25H27NO/c1-19-9-8-11-21(17-19)25(27)14-13-23-22-12-5-4-10-20(22)18-24(23)26-15-6-2-3-7-16-26/h4-5,8-14,17H,2-3,6-7,15-16,18H2,1H3
• InChIKey: ZCAQEGDWUKAAOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01250671
• PubChem SID: 162069261
• PubChem CID: 5708917

CALCULATED PROPERTIES

• Acid pKa: 16.222813
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9771037
• LogD (pH = 7.4): 4.7451425
• Log P: 5.4821115
• Molar Refractivity: 115.6729 cm^3
• Polarizability: 43.17238 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false