N-(4-carbamoylphenyl)-4-(2-{2-oxo-1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]propyl}diazen-1-yl)benzamide

• ChemBase ID: 798368
• Molecular Formular: C25H21N7O5
• Molecular Mass: 499.47814
• Monoisotopic Mass: 499.16041681
• SMILES: c1(ccc(cc1)N=NC(C(=O)C)C(=O)Nc1cc2c([nH]c(=O)[nH]2)cc1)C(=O)Nc1ccc(cc1)C(=O)N
• Canonical SMILES: O=c1[nH]c2c([nH]1)ccc(c2)NC(=O)C(C(=O)C)N=Nc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C25H21N7O5/c1-13(33)21(24(36)28-18-10-11-19-20(12-18)30-25(37)29-19)32-31-17-8-4-15(5-9-17)23(35)27-16-6-2-14(3-7-16)22(26)34/h2-12,21H,1H3,(H2,26,34)(H,27,35)(H,28,36)(H2,29,30,37)
• InChIKey: PXMLTVJEYHGPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-carbamoylphenyl)-4-(2-{2-oxo-1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]propyl}diazen-1-yl)benzamide
• IUPAC Traditional name: N-(4-carbamoylphenyl)-4-(2-{2-oxo-1-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)carbamoyl]propyl}diazen-1-yl)benzamide
• Synonyms: n-(4-(aminocarbonyl)phenyl)-4-((1-(((2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)amino)carbonyl)-2-oxopropyl)azo)benzamide

Database IDs

• CAS Number: 74441-05-7

CALCULATED PROPERTIES

• Acid pKa: 12.19904
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 2.6382082
• LogD (pH = 7.4): 2.6382024
• Log P: 2.6382089
• Molar Refractivity: 141.027 cm^3
• Polarizability: 49.194294 Å^3
• Polar Surface Area: 184.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%