N-benzyl-2-imino-6-methoxy-2H-chromene-3-carboxamide

• ChemBase ID: 182545
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c1(c(=N)oc2c(c1)cc(cc2)OC)C(=O)NCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=N)o2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C18H16N2O3/c1-22-14-7-8-16-13(9-14)10-15(17(19)23-16)18(21)20-11-12-5-3-2-4-6-12/h2-10,19H,11H2,1H3,(H,20,21)
• InChIKey: OUEWFLQNABACDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-imino-6-methoxy-2H-chromene-3-carboxamide
• IUPAC Traditional name: N-benzyl-2-imino-6-methoxychromene-3-carboxamide

Database IDs

• PubChem SID: 164238455
• PubChem CID: 389254

CALCULATED PROPERTIES

• Acid pKa: 14.731545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3019054
• LogD (pH = 7.4): 2.365919
• Log P: 2.3667996
• Molar Refractivity: 97.8896 cm^3
• Polarizability: 33.35201 Å^3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds