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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
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ChemBase ID:
340032
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Molecular Formular:
C19H20N4O
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Molecular Mass:
320.3883
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Monoisotopic Mass:
320.16371128
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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
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Cite this record
CBID:340032 http://www.chembase.cn/molecule-340032.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
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Synonyms
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3-(1-benzyl-1H-1,2,4-triazol-5-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2(1H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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2.700783
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LogD (pH = 7.4)
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2.7007833
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Log P
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2.7007833
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Molar Refractivity
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106.9853 cm3
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Polarizability
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35.363876 Å3
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Polar Surface Area
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51.02 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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0
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Log P
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2.71
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LOG S
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-3.85
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Polar Surface Area
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52.71 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent