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2-[(quinoxalin-2-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol

ChemBase ID: 398860
Molecular Formular: C18H21N3OS
Molecular Mass: 327.44384
Monoisotopic Mass: 327.14053331
SMILES and InChIs

SMILES:
n1c(CN(Cc2cscc2)C(CO)CC)cnc2c1cccc2
Canonical SMILES:
CCC(N(Cc1cnc2c(n1)cccc2)Cc1cscc1)CO
InChI:
InChI=1S/C18H21N3OS/c1-2-16(12-22)21(10-14-7-8-23-13-14)11-15-9-19-17-5-3-4-6-18(17)20-15/h3-9,13,16,22H,2,10-12H2,1H3
InChIKey:
VKACGHIKDZDPBD-UHFFFAOYSA-N

Cite this record

CBID:398860 http://www.chembase.cn/molecule-398860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(quinoxalin-2-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
IUPAC Traditional name
2-[(quinoxalin-2-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
Synonyms
2-[(quinoxalin-2-ylmethyl)(3-thienylmethyl)amino]butan-1-ol

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 15.111842  H Acceptors
H Donor LogD (pH = 5.5) 1.301974 
LogD (pH = 7.4) 2.8330674  Log P 3.0758574 
Molar Refractivity 92.4244 cm3 Polarizability 37.50156 Å3
Polar Surface Area 49.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.8  LOG S -2.97 
Polar Surface Area 49.25 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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