-
2-[1-(2-methoxyethyl)piperidin-4-yl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
-
ChemBase ID:
470341
-
Molecular Formular:
C17H28N4O2
-
Molecular Mass:
320.42982
-
Monoisotopic Mass:
320.22122616
-
SMILES and InChIs
SMILES:
c12nc([nH]c1CC(CNC2=O)(C)C)C1CCN(CC1)CCOC
Canonical SMILES:
COCCN1CCC(CC1)c1nc2c([nH]1)CC(CNC2=O)(C)C
InChI:
InChI=1S/C17H28N4O2/c1-17(2)10-13-14(16(22)18-11-17)20-15(19-13)12-4-6-21(7-5-12)8-9-23-3/h12H,4-11H2,1-3H3,(H,18,22)(H,19,20)
InChIKey:
JKXJTPFEVNSHEB-UHFFFAOYSA-N
-
Cite this record
CBID:470341 http://www.chembase.cn/molecule-470341.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-[1-(2-methoxyethyl)piperidin-4-yl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
|
|
|
IUPAC Traditional name
|
2-[1-(2-methoxyethyl)piperidin-4-yl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
|
|
|
Synonyms
|
2-[1-(2-methoxyethyl)piperidin-4-yl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
9.77239
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-2.0845165
|
LogD (pH = 7.4)
|
-0.34982175
|
Log P
|
0.68244004
|
Molar Refractivity
|
90.6382 cm3
|
Polarizability
|
34.61699 Å3
|
Polar Surface Area
|
70.25 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
1.27
|
LOG S
|
-2.62
|
Polar Surface Area
|
70.25 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent