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2-ethoxy-1-[(4-{2-[2-(2H5)ethyl-2H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylic acid
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ChemBase ID:
168456
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Molecular Formular:
C26H24N6O3
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Molecular Mass:
468.50716
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Monoisotopic Mass:
468.19098866
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SMILES and InChIs
SMILES:
c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nn(nn1)CC)OCC)C(=O)O
Canonical SMILES:
CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnn(n1)CC)c(ccc2)C(=O)O
InChI:
InChI=1S/C26H24N6O3/c1-3-32-29-24(28-30-32)20-9-6-5-8-19(20)18-14-12-17(13-15-18)16-31-23-21(25(33)34)10-7-11-22(23)27-26(31)35-4-2/h5-15H,3-4,16H2,1-2H3,(H,33,34)
InChIKey:
OFOKUACFEHSBTR-UHFFFAOYSA-N
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Cite this record
CBID:168456 http://www.chembase.cn/molecule-168456.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-ethoxy-1-[(4-{2-[2-(2H5)ethyl-2H-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-ethoxy-3-[(4-{2-[2-(2H5)ethyl-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-Ethoxy-1-[[2'-[2-(ethyl-d5)-2H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid
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2H-2-Ethyl-d5 Candesartan
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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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2.9726703
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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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3.3438957
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LogD (pH = 7.4)
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2.3567855
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Log P
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5.6315465
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Molar Refractivity
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154.8821 cm3
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Polarizability
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52.6715 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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8
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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