-
6-(4-methoxy-2,3-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one
-
ChemBase ID:
460113
-
Molecular Formular:
C19H23N3O2
-
Molecular Mass:
325.40482
-
Monoisotopic Mass:
325.17902699
-
SMILES and InChIs
SMILES:
c12c(nc3n1CCCC3)C(c1c(c(c(cc1)OC)C)C)CC(=O)N2
Canonical SMILES:
COc1ccc(c(c1C)C)C1CC(=O)Nc2c1nc1n2CCCC1
InChI:
InChI=1S/C19H23N3O2/c1-11-12(2)15(24-3)8-7-13(11)14-10-17(23)21-19-18(14)20-16-6-4-5-9-22(16)19/h7-8,14H,4-6,9-10H2,1-3H3,(H,21,23)
InChIKey:
QNZIIYYYRGJKSW-UHFFFAOYSA-N
-
Cite this record
CBID:460113 http://www.chembase.cn/molecule-460113.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
6-(4-methoxy-2,3-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one
|
|
|
IUPAC Traditional name
|
6-(4-methoxy-2,3-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one
|
|
|
Synonyms
|
4-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,9-hexahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-one (non-preferred name)
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.515725
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.4894533
|
LogD (pH = 7.4)
|
2.9157774
|
Log P
|
2.92563
|
Molar Refractivity
|
94.019 cm3
|
Polarizability
|
35.25492 Å3
|
Polar Surface Area
|
56.15 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
1
|
Log P
|
2.75
|
LOG S
|
-3.92
|
Polar Surface Area
|
56.15 Å2
|
Rotatable Bonds
|
2
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent