-
2-(2,6-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-(3-phenylpropyl)acetamide
-
ChemBase ID:
370453
-
Molecular Formular:
C17H23N3O3
-
Molecular Mass:
317.38282
-
Monoisotopic Mass:
317.17394161
-
SMILES and InChIs
SMILES:
N1(C(=O)NCCC1=O)CC(=O)N(CCCc1ccccc1)CC
Canonical SMILES:
CCN(C(=O)CN1C(=O)CCNC1=O)CCCc1ccccc1
InChI:
InChI=1S/C17H23N3O3/c1-2-19(12-6-9-14-7-4-3-5-8-14)16(22)13-20-15(21)10-11-18-17(20)23/h3-5,7-8H,2,6,9-13H2,1H3,(H,18,23)
InChIKey:
ZRCDFVIGOPITBG-UHFFFAOYSA-N
-
Cite this record
CBID:370453 http://www.chembase.cn/molecule-370453.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-(2,6-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-(3-phenylpropyl)acetamide
|
|
|
IUPAC Traditional name
|
2-(2,6-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-(3-phenylpropyl)acetamide
|
|
|
Synonyms
|
2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-ethyl-N-(3-phenylpropyl)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
|
13.5840435
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
0.9433721
|
LogD (pH = 7.4)
|
0.94337183
|
Log P
|
0.94337213
|
Molar Refractivity
|
87.0596 cm3
|
Polarizability
|
33.49977 Å3
|
Polar Surface Area
|
69.72 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
1
|
Log P
|
0.24
|
LOG S
|
-3.03
|
Polar Surface Area
|
69.72 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent