1-[4-(2-hydroxypropan-2-yl)-2-propyl-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]ethan-1-one

• ChemBase ID: 175872
• Molecular Formular: C25H28N6O2
• Molecular Mass: 444.52882
• Monoisotopic Mass: 444.22737417
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(c(nc1CCC)C(O)(C)C)C(=O)C)c1nn[nH]n1
• Canonical SMILES: CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)C)C(O)(C)C
• InChI: InChI=1S/C25H28N6O2/c1-5-8-21-26-23(25(3,4)33)22(16(2)32)31(21)15-17-11-13-18(14-12-17)19-9-6-7-10-20(19)24-27-29-30-28-24/h6-7,9-14,33H,5,8,15H2,1-4H3,(H,27,28,29,30)
• InChIKey: HXBOGIAKDFTLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-hydroxypropan-2-yl)-2-propyl-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(2-hydroxypropan-2-yl)-2-propyl-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazol-4-yl]ethanone
• Synonyms: 1-[4-(1-Hydroxy-1-methylethyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazol-5-yl]ethanone; Olmesartan Methyl Ketone

Database IDs

• CAS Number: 1227626-45-0
• PubChem SID: 164231782
• PubChem CID: 71751322

CALCULATED PROPERTIES

• Acid pKa: 7.3998227
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.186355
• LogD (pH = 7.4): 3.9416199
• Log P: 4.2310405
• Molar Refractivity: 140.4703 cm^3
• Polarizability: 50.10896 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O550020

Olmesartan derivatve.