-
N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
-
ChemBase ID:
420122
-
Molecular Formular:
C17H19N5O4
-
Molecular Mass:
357.36386
-
Monoisotopic Mass:
357.14370411
-
SMILES and InChIs
SMILES:
c1(noc(c1)CN1CCC(CC1)O)C(=O)NCc1cc2c(non2)cc1
Canonical SMILES:
OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1ccc2c(c1)non2
InChI:
InChI=1S/C17H19N5O4/c23-12-3-5-22(6-4-12)10-13-8-16(19-25-13)17(24)18-9-11-1-2-14-15(7-11)21-26-20-14/h1-2,7-8,12,23H,3-6,9-10H2,(H,18,24)
InChIKey:
CFNDAFMCPYOKKX-UHFFFAOYSA-N
-
Cite this record
CBID:420122 http://www.chembase.cn/molecule-420122.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
|
|
|
IUPAC Traditional name
|
N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
|
|
|
Synonyms
|
N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
12.153846
|
H Acceptors
|
6
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-1.3324065
|
LogD (pH = 7.4)
|
-0.060216058
|
Log P
|
0.05191119
|
Molar Refractivity
|
93.937 cm3
|
Polarizability
|
35.7542 Å3
|
Polar Surface Area
|
117.52 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
8
|
H Donor
|
2
|
Log P
|
-1.03
|
LOG S
|
-2.24
|
Polar Surface Area
|
117.52 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent