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6-methyl-3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

ChemBase ID: 470789
Molecular Formular: C17H19N3OS
Molecular Mass: 313.41726
Monoisotopic Mass: 313.12488324
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(C(c1nccs1)C)C
Canonical SMILES:
CN(C(c1nccs1)C)Cc1cc2cc(C)ccc2[nH]c1=O
InChI:
InChI=1S/C17H19N3OS/c1-11-4-5-15-13(8-11)9-14(16(21)19-15)10-20(3)12(2)17-18-6-7-22-17/h4-9,12H,10H2,1-3H3,(H,19,21)
InChIKey:
BNJXZHVBQYATMQ-UHFFFAOYSA-N

Cite this record

CBID:470789 http://www.chembase.cn/molecule-470789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
IUPAC Traditional name
6-methyl-3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-1H-quinolin-2-one
Synonyms
6-methyl-3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)quinolin-2(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.870855  H Acceptors
H Donor LogD (pH = 5.5) 1.6486782 
LogD (pH = 7.4) 2.8636599  Log P 2.9592862 
Molar Refractivity 91.8209 cm3 Polarizability 34.17369 Å3
Polar Surface Area 45.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.59  LOG S -4.55 
Polar Surface Area 48.99 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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