N-[2-(1H-imidazol-4-yl)ethyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 220251
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H19N3O4/c1-11-14-4-3-13(24-2)7-16(14)25-18(23)15(11)8-17(22)20-6-5-12-9-19-10-21-12/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: QDYDHXVOYAIMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164276161
• PubChem CID: 17572074

CALCULATED PROPERTIES

• Acid pKa: 13.088609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0029185256
• LogD (pH = 7.4): 0.73415464
• Log P: 0.7861815
• Molar Refractivity: 91.3808 cm^3
• Polarizability: 35.06833 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds