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2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

ChemBase ID: 370234
Molecular Formular: C18H18N4O3
Molecular Mass: 338.36052
Monoisotopic Mass: 338.13789046
SMILES and InChIs

SMILES:
n1(c(=O)n(c(n1)Cc1ccccc1)CC(=O)N)c1c(OC)cccc1
Canonical SMILES:
COc1ccccc1n1nc(n(c1=O)CC(=O)N)Cc1ccccc1
InChI:
InChI=1S/C18H18N4O3/c1-25-15-10-6-5-9-14(15)22-18(24)21(12-16(19)23)17(20-22)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H2,19,23)
InChIKey:
OCZCKYPTKNYMMD-UHFFFAOYSA-N

Cite this record

CBID:370234 http://www.chembase.cn/molecule-370234.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
IUPAC Traditional name
2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]acetamide
Synonyms
2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
H Donor Log P 1.41 
LOG S -2.87  Polar Surface Area 92.14 Å2
Rotatable Bonds H Acceptors
LogD (pH = 5.5) 1.8931614  LogD (pH = 7.4) 1.8931614 
Log P 1.8931614  Molar Refractivity 91.8285 cm3
Polarizability 35.194317 Å3 Polar Surface Area 88.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.5910845  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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