3-[2-(azepan-1-yl)-1H-inden-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 82143
• Molecular Formular: C25H27NO2
• Molecular Mass: 373.48738
• Monoisotopic Mass: 373.20417911
• SMILES: N1(C2=C(c3ccccc3C2)/C=C/C(=O)c2ccc(cc2)OC)CCCCCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/C1=C(Cc2c1cccc2)N1CCCCCC1
• InChI: InChI=1S/C25H27NO2/c1-28-21-12-10-19(11-13-21)25(27)15-14-23-22-9-5-4-8-20(22)18-24(23)26-16-6-2-3-7-17-26/h4-5,8-15H,2-3,6-7,16-18H2,1H3
• InChIKey: DNUQFALCPWWMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(azepan-1-yl)-1H-inden-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 3-(2-azepan-1-yl-1H-inden-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00844294
• PubChem SID: 162069262
• PubChem CID: 5708918

CALCULATED PROPERTIES

• Acid pKa: 16.271362
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2971082
• LogD (pH = 7.4): 4.0659256
• Log P: 4.811019
• Molar Refractivity: 117.0949 cm^3
• Polarizability: 43.88961 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true