N-(2,5-dimethoxyphenyl)-2-oxo-2H-chromene-3-carboxamide

• ChemBase ID: 189679
• Molecular Formular: C18H15NO5
• Molecular Mass: 325.3154
• Monoisotopic Mass: 325.09502259
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cc2ccccc2oc1=O)OC
• InChI: InChI=1S/C18H15NO5/c1-22-12-7-8-16(23-2)14(10-12)19-17(20)13-9-11-5-3-4-6-15(11)24-18(13)21/h3-10H,1-2H3,(H,19,20)
• InChIKey: CAUSRAGKRMNPBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-2-oxochromene-3-carboxamide

Database IDs

• PubChem SID: 164245589
• PubChem CID: 724181

CALCULATED PROPERTIES

• Acid pKa: 11.537732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4895618
• LogD (pH = 7.4): 2.489532
• Log P: 2.489562
• Molar Refractivity: 88.8266 cm^3
• Polarizability: 33.38554 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds