N-benzyl-7-hydroxy-2-imino-2H-chromene-3-carboxamide

• ChemBase ID: 181482
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: c1(c(=N)oc2c(c1)ccc(c2)O)C(=O)NCc1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(=N)c(c2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C17H14N2O3/c18-16-14(8-12-6-7-13(20)9-15(12)22-16)17(21)19-10-11-4-2-1-3-5-11/h1-9,18,20H,10H2,(H,19,21)
• InChIKey: WNMOXELIHBLDDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-7-hydroxy-2-imino-2H-chromene-3-carboxamide
• IUPAC Traditional name: N-benzyl-7-hydroxy-2-iminochromene-3-carboxamide

Database IDs

• PubChem SID: 164237392
• PubChem CID: 389251

CALCULATED PROPERTIES

• Acid pKa: 7.7665176
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1625376
• LogD (pH = 7.4): 2.0658426
• Log P: 2.2209055
• Molar Refractivity: 93.4073 cm^3
• Polarizability: 31.43955 Å^3
• Polar Surface Area: 82.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds