3-hydroxy-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide

• ChemBase ID: 288407
• Molecular Formular: C18H13N3O3
• Molecular Mass: 319.31412
• Monoisotopic Mass: 319.09569129
• SMILES: O=C(Nc1ccc2c([nH]c(=O)[nH]2)c1)c1c(O)cc2ccccc2c1
• Canonical SMILES: O=c1[nH]c2c([nH]1)ccc(c2)NC(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C18H13N3O3/c22-16-8-11-4-2-1-3-10(11)7-13(16)17(23)19-12-5-6-14-15(9-12)21-18(24)20-14/h1-9,22H,(H,19,23)(H2,20,21,24)
• InChIKey: QSDHDEWDUFYUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide
• Synonyms: 3-Hydroxy-N-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)-2-naphthamide; n-(2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)-3-hydroxy-2-Naphthalenecarboxamide

Database IDs

• CAS Number: 26848-40-8
• MDL Number: MFCD00388332
• PubChem SID: 180673938
• PubChem CID: 117877

CALCULATED PROPERTIES

• Acid pKa: 7.6990123
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.920489
• LogD (pH = 7.4): 2.7481284
• Log P: 2.9232056
• Molar Refractivity: 93.9594 cm^3
• Polarizability: 34.472126 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%