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2-methoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylic acid
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ChemBase ID:
179306
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Molecular Formular:
C42H32N6O3
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Molecular Mass:
668.74188
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Monoisotopic Mass:
668.25358891
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SMILES and InChIs
SMILES:
c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)OC)C(=O)O
Canonical SMILES:
COc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c(ccc2)C(=O)O
InChI:
InChI=1S/C42H32N6O3/c1-51-41-43-37-23-13-22-36(40(49)50)38(37)47(41)28-29-24-26-30(27-25-29)34-20-11-12-21-35(34)39-44-45-46-48(39)42(31-14-5-2-6-15-31,32-16-7-3-8-17-32)33-18-9-4-10-19-33/h2-27H,28H2,1H3,(H,49,50)
InChIKey:
ZNEXASATSUWRGN-UHFFFAOYSA-N
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Cite this record
CBID:179306 http://www.chembase.cn/molecule-179306.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylic acid
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IUPAC Traditional name
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2-methoxy-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylic acid
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Synonyms
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2-Methoxy-1-[[2'-(N-trityl-2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid
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N-Trityl Candesartan Methoxy Analogue
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.9762256
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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7.0543675
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LogD (pH = 7.4)
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6.1156797
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Log P
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9.32802
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Molar Refractivity
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220.4351 cm3
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Polarizability
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77.75764 Å3
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Polar Surface Area
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107.95 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent