1-(3-hydroxypropyl)-2-(3-nitrobenzamido)-1H-1,3-benzodiazol-5-yl 2,2-dimethylpropanoate

• ChemBase ID: 6198
• Molecular Formular: C22H24N4O6
• Molecular Mass: 440.44916
• Monoisotopic Mass: 440.16958451
• SMILES: [O-][N+](=O)c1cccc(c1)C(=O)Nc1nc2cc(OC(=O)C(C)(C)C)ccc2n1CCCO
• Canonical SMILES: OCCCn1c(NC(=O)c2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)OC(=O)C(C)(C)C
• InChI: InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
• InChIKey: CEAYRKIZESVQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypropyl)-2-(3-nitrobenzamido)-1H-1,3-benzodiazol-5-yl 2,2-dimethylpropanoate
• IUPAC Traditional name: 1-(3-hydroxypropyl)-2-(3-nitrobenzamido)-1,3-benzodiazol-5-yl 2,2-dimethylpropanoate
• Synonyms: 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE

Database IDs

• PubChem SID: 99445061; 160969623
• PubChem CID: 11987888

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.616397
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.975628
• LogD (pH = 7.4): 3.9756992
• Log P: 3.9759543
• Molar Refractivity: 118.1892 cm^3
• Polarizability: 45.166428 Å^3
• Polar Surface Area: 139.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.51
• LOG S: -4.46
• Solubility (Water): 1.52e-02 g/l

DETAILS

DrugBank - DB08590

Drug information: experimental