-
2-chloro-N-{10,13-dioxa-4-thia-6-azatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-5-yl}acetamide
-
ChemBase ID:
252484
-
Molecular Formular:
C11H9ClN2O3S
-
Molecular Mass:
284.71876
-
Monoisotopic Mass:
284.00224084
-
SMILES and InChIs
SMILES:
c1(nc2c(s1)cc1c(c2)OCCO1)NC(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1nc2c(s1)cc1c(c2)OCCO1
InChI:
InChI=1S/C11H9ClN2O3S/c12-5-10(15)14-11-13-6-3-7-8(4-9(6)18-11)17-2-1-16-7/h3-4H,1-2,5H2,(H,13,14,15)
InChIKey:
PLSACAYSJPRTBK-UHFFFAOYSA-N
-
Cite this record
CBID:252484 http://www.chembase.cn/molecule-252484.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-chloro-N-{10,13-dioxa-4-thia-6-azatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-5-yl}acetamide
|
|
|
IUPAC Traditional name
|
2-chloro-N-{10,13-dioxa-4-thia-6-azatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-5-yl}acetamide
|
|
|
Synonyms
|
2-chloro-N-6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylacetamide
|
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
10.576592
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.0859034
|
LogD (pH = 7.4)
|
2.0856338
|
Log P
|
2.0859084
|
Molar Refractivity
|
67.1756 cm3
|
Polarizability
|
26.731173 Å3
|
Polar Surface Area
|
60.45 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Hydrophobicity(logP)
|
3.091
|
Show
data source
|
|
Purity
|
95%
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent