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

• ChemBase ID: 213933
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C20H18N2O5/c1-11-13-7-6-12(23)10-17(13)27-20(26)14(11)8-9-18(24)22-16-5-3-2-4-15(16)19(21)25/h2-7,10,23H,8-9H2,1H3,(H2,21,25)(H,22,24)
• InChIKey: VYHKVWOODYUNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269843
• PubChem CID: 6221854

CALCULATED PROPERTIES

• Acid pKa: 7.775961
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6762972
• LogD (pH = 7.4): 2.5272064
• Log P: 2.6785772
• Molar Refractivity: 100.3917 cm^3
• Polarizability: 37.325516 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds