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

• ChemBase ID: 214416
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C21H20N2O5/c1-12-14-8-7-13(27-2)11-18(14)28-21(26)15(12)9-10-19(24)23-17-6-4-3-5-16(17)20(22)25/h3-8,11H,9-10H2,1-2H3,(H2,22,25)(H,23,24)
• InChIKey: WGZDMGLGAMZEOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270326
• PubChem CID: 4869980

CALCULATED PROPERTIES

• Acid pKa: 12.634088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8244712
• LogD (pH = 7.4): 2.824469
• Log P: 2.8244712
• Molar Refractivity: 104.874 cm^3
• Polarizability: 39.230522 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