-
5-methyl-2-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
-
ChemBase ID:
360423
-
Molecular Formular:
C18H20N4O2
-
Molecular Mass:
324.377
-
Monoisotopic Mass:
324.1586259
-
SMILES and InChIs
SMILES:
c1(C(=O)N2CC(c3nc4c([nH]3)ccc(c4)C)CCC2)onc(c1)C
Canonical SMILES:
Cc1noc(c1)C(=O)N1CCCC(C1)c1[nH]c2c(n1)cc(cc2)C
InChI:
InChI=1S/C18H20N4O2/c1-11-5-6-14-15(8-11)20-17(19-14)13-4-3-7-22(10-13)18(23)16-9-12(2)21-24-16/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,19,20)
InChIKey:
UOSWKDZKSSOFSO-UHFFFAOYSA-N
-
Cite this record
CBID:360423 http://www.chembase.cn/molecule-360423.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
5-methyl-2-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
|
|
|
IUPAC Traditional name
|
5-methyl-2-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
|
|
|
Synonyms
|
5-methyl-2-{1-[(3-methylisoxazol-5-yl)carbonyl]piperidin-3-yl}-1H-benzimidazole
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
11.997863
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
1.6384729
|
LogD (pH = 7.4)
|
2.0269191
|
Log P
|
2.0355089
|
Molar Refractivity
|
90.8754 cm3
|
Polarizability
|
35.06343 Å3
|
Polar Surface Area
|
75.02 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
0.85
|
LOG S
|
-2.28
|
Polar Surface Area
|
75.02 Å2
|
Rotatable Bonds
|
2
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent