-
methyl 3-(2-ethylbutyl)-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
-
ChemBase ID:
370655
-
Molecular Formular:
C23H36N2O5
-
Molecular Mass:
420.54234
-
Monoisotopic Mass:
420.26242226
-
SMILES and InChIs
SMILES:
c12c(c(cc(=O)n1CCN(CC2)CC(CC)CC)OCC1OCCCC1)C(=O)OC
Canonical SMILES:
CCC(CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCC1CCCCO1)CC
InChI:
InChI=1S/C23H36N2O5/c1-4-17(5-2)15-24-10-9-19-22(23(27)28-3)20(14-21(26)25(19)12-11-24)30-16-18-8-6-7-13-29-18/h14,17-18H,4-13,15-16H2,1-3H3
InChIKey:
QMZZILMWZLIKQN-UHFFFAOYSA-N
-
Cite this record
CBID:370655 http://www.chembase.cn/molecule-370655.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
methyl 3-(2-ethylbutyl)-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
|
|
|
IUPAC Traditional name
|
methyl 3-(2-ethylbutyl)-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
|
|
|
Synonyms
|
methyl 3-(2-ethylbutyl)-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
|
5
|
H Donor
|
0
|
LogD (pH = 5.5)
|
-0.305602
|
LogD (pH = 7.4)
|
1.4550433
|
Log P
|
2.5175753
|
Molar Refractivity
|
118.1417 cm3
|
Polarizability
|
45.322525 Å3
|
Polar Surface Area
|
68.31 Å2
|
Rotatable Bonds
|
9
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
0
|
Log P
|
3.8
|
LOG S
|
-2.83
|
Polar Surface Area
|
70.0 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent