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3-(1-benzyl-1H-1,2,4-triazol-5-yl)-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

ChemBase ID: 340032
Molecular Formular: C19H20N4O
Molecular Mass: 320.3883
Monoisotopic Mass: 320.16371128
SMILES and InChIs

SMILES:
c1(c(=O)n(c2c(c1)CCCC2)C)c1n(ncn1)Cc1ccccc1
Canonical SMILES:
Cn1c2CCCCc2cc(c1=O)c1ncnn1Cc1ccccc1
InChI:
InChI=1S/C19H20N4O/c1-22-17-10-6-5-9-15(17)11-16(19(22)24)18-20-13-21-23(18)12-14-7-3-2-4-8-14/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3
InChIKey:
NPQJIABVTRBTSW-UHFFFAOYSA-N

Cite this record

CBID:340032 http://www.chembase.cn/molecule-340032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1-benzyl-1H-1,2,4-triazol-5-yl)-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
IUPAC Traditional name
3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
Synonyms
3-(1-benzyl-1H-1,2,4-triazol-5-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.700783  LogD (pH = 7.4) 2.7007833 
Log P 2.7007833  Molar Refractivity 106.9853 cm3
Polarizability 35.363876 Å3 Polar Surface Area 51.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.71  LOG S -3.85 
Polar Surface Area 52.71 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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