6-[3-(dimethylamino)-1-phenylpropoxy]-2-phenyl-4H-chromen-4-one

• ChemBase ID: 125877
• Molecular Formular: C26H25NO3
• Molecular Mass: 399.4816
• Monoisotopic Mass: 399.18344367
• SMILES: O=c1c2c(oc(c1)c1ccccc1)ccc(OC(c1ccccc1)CCN(C)C)c2
• Canonical SMILES: CN(CCC(c1ccccc1)Oc1ccc2c(c1)c(=O)cc(o2)c1ccccc1)C
• InChI: InChI=1S/C26H25NO3/c1-27(2)16-15-24(19-9-5-3-6-10-19)29-21-13-14-25-22(17-21)23(28)18-26(30-25)20-11-7-4-8-12-20/h3-14,17-18,24H,15-16H2,1-2H3
• InChIKey: JDQWJVUVMKPZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(dimethylamino)-1-phenylpropoxy]-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: ansoxetine
• Synonyms: Ansoxetine

Database IDs

• CAS Number: 79130-64-6
• PubChem SID: 162220222
• PubChem CID: 179333
• Chemspider ID: 156100
• Unique Ingredient Identifier: 3LY71185IQ
• Wikipedia Title: Ansoxetine

CALCULATED PROPERTIES

• Acid pKa: 15.468145
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9121351
• LogD (pH = 7.4): 3.6805642
• Log P: 4.6725583
• Molar Refractivity: 120.6017 cm^3
• Polarizability: 46.298515 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true