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

• ChemBase ID: 218279
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H17N3O4/c1-11-6-17(22)24-15-7-13(2-3-14(11)15)23-9-16(21)19-5-4-12-8-18-10-20-12/h2-3,6-8,10H,4-5,9H2,1H3,(H,18,20)(H,19,21)
• InChIKey: ZCRAEDBOWHDFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274189
• PubChem CID: 16408252

CALCULATED PROPERTIES

• Acid pKa: 13.087238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.044812504
• LogD (pH = 7.4): 0.69226056
• Log P: 0.74428743
• Molar Refractivity: 86.8419 cm^3
• Polarizability: 33.233917 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds