2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]benzamide

• ChemBase ID: 214336
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C22H22N2O5/c1-12-14-8-10-18(28-3)13(2)20(14)29-22(27)15(12)9-11-19(25)24-17-7-5-4-6-16(17)21(23)26/h4-8,10H,9,11H2,1-3H3,(H2,23,26)(H,24,25)
• InChIKey: AEFUFDNNABBLHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]benzamide
• IUPAC Traditional name: 2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]benzamide

Database IDs

• PubChem SID: 164270246
• PubChem CID: 4869851

CALCULATED PROPERTIES

• Acid pKa: 12.634088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3378925
• LogD (pH = 7.4): 3.3378904
• Log P: 3.3378925
• Molar Refractivity: 109.9152 cm^3
• Polarizability: 40.993313 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds