-
1-cyclobutanecarbonyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane
-
ChemBase ID:
410191
-
Molecular Formular:
C21H28N2O3
-
Molecular Mass:
356.45862
-
Monoisotopic Mass:
356.20999277
-
SMILES and InChIs
SMILES:
C(=O)(N1CCN(C(=O)C2CCC2)CCC1)C1Cc2c(OCC1)cccc2
Canonical SMILES:
O=C(C1CCOc2c(C1)cccc2)N1CCCN(CC1)C(=O)C1CCC1
InChI:
InChI=1S/C21H28N2O3/c24-20(16-6-3-7-16)22-10-4-11-23(13-12-22)21(25)18-9-14-26-19-8-2-1-5-17(19)15-18/h1-2,5,8,16,18H,3-4,6-7,9-15H2
InChIKey:
PBKTXUDNYMFDJH-UHFFFAOYSA-N
-
Cite this record
CBID:410191 http://www.chembase.cn/molecule-410191.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-cyclobutanecarbonyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane
|
|
|
IUPAC Traditional name
|
1-cyclobutanecarbonyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane
|
|
|
Synonyms
|
1-(cyclobutylcarbonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-1,4-diazepane
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
|
3
|
H Donor
|
0
|
LogD (pH = 5.5)
|
1.966092
|
LogD (pH = 7.4)
|
1.966093
|
Log P
|
1.966093
|
Molar Refractivity
|
100.0752 cm3
|
Polarizability
|
38.860283 Å3
|
Polar Surface Area
|
49.85 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
0
|
Log P
|
2.72
|
LOG S
|
-4.12
|
Polar Surface Area
|
49.85 Å2
|
Rotatable Bonds
|
2
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent