[(2E)-4-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}but-2-en-1-yl](methyl)(prop-2-en-1-yl)amine

• ChemBase ID: 3421
• Molecular Formular: C22H22BrNO2
• Molecular Mass: 412.31958
• Monoisotopic Mass: 411.08339095
• SMILES: CN(CC=C)C/C=C/COc1cc2c(cc1)c(co2)c1ccc(Br)cc1
• Canonical SMILES: C=CCN(C/C=C/COc1ccc2c(c1)occ2c1ccc(cc1)Br)C
• InChI: InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
• InChIKey: KCNKJCHARANTIP-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-4-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}but-2-en-1-yl](methyl)(prop-2-en-1-yl)amine
• IUPAC Traditional name: C22H22BrNO2
• Synonyms: R17; Allyl-{4-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-but-2-Enyl}-Methyl-Amine

Database IDs

• PubChem SID: 46505013; 160966860
• PubChem CID: 447559

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.744065
• LogD (pH = 7.4): 4.483886
• Log P: 5.667786
• Molar Refractivity: 111.6217 cm^3
• Polarizability: 44.75209 Å^3
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.0
• LOG S: -4.87
• Solubility (Water): 5.59e-03 g/l

DETAILS

DrugBank - DB03771

Drug information: experimental