2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase ID: 227300
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: n1c([nH]c2c1cc(NC(=O)COc1cc3oc(=O)cc(c3cc1)C)cc2)C(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C(C)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H21N3O4/c1-12(2)22-24-17-7-4-14(9-18(17)25-22)23-20(26)11-28-15-5-6-16-13(3)8-21(27)29-19(16)10-15/h4-10,12H,11H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: QGBTVHDUBLAOJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC Traditional name: N-(2-isopropyl-1H-1,3-benzodiazol-5-yl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164283210
• PubChem CID: 71754430

CALCULATED PROPERTIES

• Acid pKa: 12.109477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8775449
• LogD (pH = 7.4): 3.47141
• Log P: 3.4902132
• Molar Refractivity: 109.2083 cm^3
• Polarizability: 42.44555 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds