3,4-dimethoxy-N-(2-oxo-2H-chromen-3-yl)benzamide

• ChemBase ID: 193515
• Molecular Formular: C18H15NO5
• Molecular Mass: 325.3154
• Monoisotopic Mass: 325.09502259
• SMILES: c1(c(=O)oc2c(c1)cccc2)NC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Nc1cc2ccccc2oc1=O
• InChI: InChI=1S/C18H15NO5/c1-22-15-8-7-12(10-16(15)23-2)17(20)19-13-9-11-5-3-4-6-14(11)24-18(13)21/h3-10H,1-2H3,(H,19,20)
• InChIKey: QLBYTIGTWSJNIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-N-(2-oxo-2H-chromen-3-yl)benzamide
• IUPAC Traditional name: 3,4-dimethoxy-N-(2-oxochromen-3-yl)benzamide

Database IDs

• PubChem SID: 164249425
• PubChem CID: 771016

CALCULATED PROPERTIES

• Acid pKa: 12.848872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2570329
• LogD (pH = 7.4): 2.2570314
• Log P: 2.2570329
• Molar Refractivity: 88.2142 cm^3
• Polarizability: 33.184658 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds