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2-cyclobutaneamido-7-oxo-N-[2-(propan-2-yloxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

ChemBase ID: 320042
Molecular Formular: C18H25N3O4S
Molecular Mass: 379.4738
Monoisotopic Mass: 379.1565773
SMILES and InChIs

SMILES:
c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)NCCOC(C)C)CC2=O
Canonical SMILES:
CC(OCCNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1)C
InChI:
InChI=1S/C18H25N3O4S/c1-10(2)25-7-6-19-16(23)12-8-13-15(14(22)9-12)26-18(20-13)21-17(24)11-4-3-5-11/h10-12H,3-9H2,1-2H3,(H,19,23)(H,20,21,24)
InChIKey:
PICUERVBHGBFCE-UHFFFAOYSA-N

Cite this record

CBID:320042 http://www.chembase.cn/molecule-320042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclobutaneamido-7-oxo-N-[2-(propan-2-yloxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
IUPAC Traditional name
2-cyclobutaneamido-N-(2-isopropoxyethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
Synonyms
2-[(cyclobutylcarbonyl)amino]-N-(2-isopropoxyethyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

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)
Acid pKa 10.637903  H Acceptors
H Donor LogD (pH = 5.5) 1.4584805 
LogD (pH = 7.4) 1.4582449  Log P 1.4584836 
Molar Refractivity 98.4016 cm3 Polarizability 37.55627 Å3
Polar Surface Area 97.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.44  LOG S -4.09 
Polar Surface Area 97.39 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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