3-benzyl-8-[(dimethylamino)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 195423
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: c12oc(=O)c(c(c2ccc(c1CN(C)C)O)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C20H21NO3/c1-13-15-9-10-18(22)17(12-21(2)3)19(15)24-20(23)16(13)11-14-7-5-4-6-8-14/h4-10,22H,11-12H2,1-3H3
• InChIKey: JVXCPKHRFJHYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-8-[(dimethylamino)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164251333
• PubChem CID: 6046014

CALCULATED PROPERTIES

• Acid pKa: 6.5886397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3531768
• LogD (pH = 7.4): 2.3720841
• Log P: 2.3755496
• Molar Refractivity: 95.4073 cm^3
• Polarizability: 36.63073 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds