2-[2-(2-methoxyphenyl)diazen-1-yl]-3-oxo-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanamide

• ChemBase ID: 798381
• Molecular Formular: C18H17N5O4
• Molecular Mass: 367.35868
• Monoisotopic Mass: 367.12805405
• SMILES: C(=O)(C(C(=O)C)N=Nc1c(cccc1)OC)Nc1cc2c([nH]c(=O)[nH]2)cc1
• Canonical SMILES: COc1ccccc1N=NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C(=O)C
• InChI: InChI=1S/C18H17N5O4/c1-10(24)16(23-22-13-5-3-4-6-15(13)27-2)17(25)19-11-7-8-12-14(9-11)21-18(26)20-12/h3-9,16H,1-2H3,(H,19,25)(H2,20,21,26)
• InChIKey: BWCSCOGVOJAQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methoxyphenyl)diazen-1-yl]-3-oxo-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanamide
• IUPAC Traditional name: 2-[2-(2-methoxyphenyl)diazen-1-yl]-3-oxo-N-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)butanamide
• Synonyms: n-(2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)-2-((2-methoxyphenyl)azo)-3-oxobutyramide

Database IDs

• CAS Number: 82199-12-0

CALCULATED PROPERTIES

• Acid pKa: 12.327786
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5380123
• LogD (pH = 7.4): 2.5380075
• Log P: 2.5380125
• Molar Refractivity: 102.8783 cm^3
• Polarizability: 36.252804 Å^3
• Polar Surface Area: 121.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%