-
2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(6-hydroxy-6-methylheptan-2-yl)acetamide
-
ChemBase ID:
320557
-
Molecular Formular:
C20H31ClN2O3
-
Molecular Mass:
382.92474
-
Monoisotopic Mass:
382.20232054
-
SMILES and InChIs
SMILES:
N1(Cc2c(OC(C1)C)ccc(c2)Cl)CC(=O)NC(CCCC(O)(C)C)C
Canonical SMILES:
CC(NC(=O)CN1CC(C)Oc2c(C1)cc(Cl)cc2)CCCC(O)(C)C
InChI:
InChI=1S/C20H31ClN2O3/c1-14(6-5-9-20(3,4)25)22-19(24)13-23-11-15(2)26-18-8-7-17(21)10-16(18)12-23/h7-8,10,14-15,25H,5-6,9,11-13H2,1-4H3,(H,22,24)
InChIKey:
IBEVXYAAIJZNAU-UHFFFAOYSA-N
-
Cite this record
CBID:320557 http://www.chembase.cn/molecule-320557.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(6-hydroxy-6-methylheptan-2-yl)acetamide
|
|
|
IUPAC Traditional name
|
2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(6-hydroxy-6-methylheptan-2-yl)acetamide
|
|
|
Synonyms
|
2-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(5-hydroxy-1,5-dimethylhexyl)acetamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.826882
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
2.425269
|
LogD (pH = 7.4)
|
2.9337914
|
Log P
|
2.9462986
|
Molar Refractivity
|
105.0011 cm3
|
Polarizability
|
41.273457 Å3
|
Polar Surface Area
|
61.8 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
3.55
|
LOG S
|
-4.3
|
Polar Surface Area
|
61.8 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent