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

• ChemBase ID: 226690
• Molecular Formular: C20H17N3O4
• Molecular Mass: 363.36668
• Monoisotopic Mass: 363.12190604
• SMILES: n1c2c([nH]c1C)ccc(c2)NC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H17N3O4/c1-11-7-20(25)27-18-9-14(4-5-15(11)18)26-10-19(24)23-13-3-6-16-17(8-13)22-12(2)21-16/h3-9H,10H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: GSNTVLIPYNEGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282600
• PubChem CID: 71753845

CALCULATED PROPERTIES

• Acid pKa: 12.198578
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.467798
• LogD (pH = 7.4): 2.2140937
• Log P: 2.246691
• Molar Refractivity: 100.0069 cm^3
• Polarizability: 38.764202 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds