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

• ChemBase ID: 213885
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C20H18N2O5/c1-11-13-8-7-12(26-2)9-17(13)27-20(25)15(11)10-18(23)22-16-6-4-3-5-14(16)19(21)24/h3-9H,10H2,1-2H3,(H2,21,24)(H,22,23)
• InChIKey: XSPBZVKBKJLIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269795
• PubChem CID: 4869085

CALCULATED PROPERTIES

• Acid pKa: 10.923211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.379901
• LogD (pH = 7.4): 2.379773
• Log P: 2.3799026
• Molar Refractivity: 100.273 cm^3
• Polarizability: 37.395145 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds