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1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)azepane

ChemBase ID: 410401
Molecular Formular: C17H22N2O2S
Molecular Mass: 318.43378
Monoisotopic Mass: 318.14019895
SMILES and InChIs

SMILES:
c1(C(=O)N2C(c3occc3)CCCCC2)c(nc(s1)C)CC
Canonical SMILES:
CCc1nc(sc1C(=O)N1CCCCCC1c1ccco1)C
InChI:
InChI=1S/C17H22N2O2S/c1-3-13-16(22-12(2)18-13)17(20)19-10-6-4-5-8-14(19)15-9-7-11-21-15/h7,9,11,14H,3-6,8,10H2,1-2H3
InChIKey:
KBMGJQRFTKRYJI-UHFFFAOYSA-N

Cite this record

CBID:410401 http://www.chembase.cn/molecule-410401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)azepane
IUPAC Traditional name
1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)azepane
Synonyms
1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-2-(2-furyl)azepane

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)
H Acceptors H Donor
LogD (pH = 5.5) 3.1567874  LogD (pH = 7.4) 3.1568618 
Log P 3.1568627  Molar Refractivity 86.9981 cm3
Polarizability 33.115273 Å3 Polar Surface Area 46.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.61  LOG S -3.75 
Polar Surface Area 46.34 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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