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

• ChemBase ID: 220322
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H17N3O4/c1-10-13-3-2-12(21)6-15(13)24-17(23)14(10)7-16(22)19-5-4-11-8-18-9-20-11/h2-3,6,8-9,21H,4-5,7H2,1H3,(H,18,20)(H,19,22)
• InChIKey: VGZFIJMKXBQGLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276232
• PubChem CID: 17572145

CALCULATED PROPERTIES

• Acid pKa: 7.7923975
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.15114091
• LogD (pH = 7.4): 0.43418515
• Log P: 0.4536226
• Molar Refractivity: 86.8985 cm^3
• Polarizability: 33.164623 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds