N-(2-carbamoylphenyl)-2-oxo-2H-chromene-3-carboxamide

• ChemBase ID: 189658
• Molecular Formular: C17H12N2O4
• Molecular Mass: 308.28818
• Monoisotopic Mass: 308.07970687
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: NC(=O)c1ccccc1NC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C17H12N2O4/c18-15(20)11-6-2-3-7-13(11)19-16(21)12-9-10-5-1-4-8-14(10)23-17(12)22/h1-9H,(H2,18,20)(H,19,21)
• InChIKey: BIQPPWGNMNMSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245568
• PubChem CID: 698917

CALCULATED PROPERTIES

• Acid pKa: 11.874011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3055446
• LogD (pH = 7.4): 2.3055313
• Log P: 2.3055449
• Molar Refractivity: 84.9786 cm^3
• Polarizability: 31.187607 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds