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

• ChemBase ID: 213991
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C24H27NO6/c1-5-6-13-30-17-9-7-16(8-10-17)25-21(26)14-19-15(2)18-11-12-20(28-3)23(29-4)22(18)31-24(19)27/h7-12H,5-6,13-14H2,1-4H3,(H,25,26)
• InChIKey: HMOQKZGJBJYKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269901
• PubChem CID: 4869250

CALCULATED PROPERTIES

• Acid pKa: 10.945488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8878171
• LogD (pH = 7.4): 3.887695
• Log P: 3.8878188
• Molar Refractivity: 117.9946 cm^3
• Polarizability: 45.105736 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds