methyl 2-(2H5)ethoxy-1-[(4-{2-[(1Z)-({[(2-ethylhexyl)oxy]carbonyl}amino)(hydroxyimino)methyl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylate

• ChemBase ID: 168349
• Molecular Formular: C34H40N4O6
• Molecular Mass: 600.7046
• Monoisotopic Mass: 600.29478502
• SMILES: c1cc(c2c(c1)nc(n2Cc1ccc(cc1)c1c(cccc1)/C(=N/O)/NC(=O)OCC(CCCC)CC)OCC)C(=O)OC
• Canonical SMILES: CCCCC(COC(=O)N/C(=N\O)/c1ccccc1c1ccc(cc1)Cn1c(OCC)nc2c1c(ccc2)C(=O)OC)CC
• InChI: InChI=1S/C34H40N4O6/c1-5-8-12-23(6-2)22-44-34(40)36-31(37-41)27-14-10-9-13-26(27)25-19-17-24(18-20-25)21-38-30-28(32(39)42-4)15-11-16-29(30)35-33(38)43-7-3/h9-11,13-20,23,41H,5-8,12,21-22H2,1-4H3,(H,36,37,40)
• InChIKey: ZOGAICCHSUSCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(^2H₅)ethoxy-1-[(4-{2-[(1Z)-({[(2-ethylhexyl)oxy]carbonyl}amino)(hydroxyimino)methyl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylate
• IUPAC Traditional name: methyl 2-(^2H₅)ethoxy-3-[(4-{2-[(1Z)-({[(2-ethylhexyl)oxy]carbonyl}amino)(hydroxyimino)methyl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylate
• Synonyms: N-[ 2-Ethoxy-d5-1-[[2'-[(hydroxyamino)methyl][1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid Methyl Ester]carbamic Acid 2-Ethylhexyl Ester

Database IDs

• PubChem SID: 162262481
• PubChem CID: 71316521

CALCULATED PROPERTIES

• Acid pKa: 8.66807
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 8.231975
• LogD (pH = 7.4): 8.209913
• Log P: 8.23234
• Molar Refractivity: 168.5622 cm^3
• Polarizability: 67.46186 Å^3
• Polar Surface Area: 124.27 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane

DETAILS

Toronto Research Chemicals - E892037

Labelled Azilsartan (A926902) intermediate.