2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-phenylpropyl)acetamide

• ChemBase ID: 213703
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCCc1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C23H25NO5/c1-15-17-11-12-19(27-2)22(28-3)21(17)29-23(26)18(15)14-20(25)24-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12H,7,10,13-14H2,1-3H3,(H,24,25)
• InChIKey: XMKWHLTURVFTQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-phenylpropyl)acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-phenylpropyl)acetamide

Database IDs

• PubChem SID: 164269613
• PubChem CID: 4868795

CALCULATED PROPERTIES

• Acid pKa: 14.709707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1617255
• LogD (pH = 7.4): 3.1617255
• Log P: 3.1617255
• Molar Refractivity: 110.068 cm^3
• Polarizability: 42.59006 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds