-
5-methyl-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-indazole-3-carboxamide
-
ChemBase ID:
360414
-
Molecular Formular:
C28H25N5O3
-
Molecular Mass:
479.5298
-
Monoisotopic Mass:
479.19573969
-
SMILES and InChIs
SMILES:
c1(n[nH]c2c1cc(cc2)C)C(=O)NCc1nc(oc1C)c1ccc(NC(=O)Cc2ccccc2)cc1
Canonical SMILES:
O=C(Cc1ccccc1)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1n[nH]c2c1cc(C)cc2)C
InChI:
InChI=1S/C28H25N5O3/c1-17-8-13-23-22(14-17)26(33-32-23)27(35)29-16-24-18(2)36-28(31-24)20-9-11-21(12-10-20)30-25(34)15-19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,29,35)(H,30,34)(H,32,33)
InChIKey:
WFOSRSZQELUPKY-UHFFFAOYSA-N
-
Cite this record
CBID:360414 http://www.chembase.cn/molecule-360414.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
5-methyl-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-indazole-3-carboxamide
|
|
|
IUPAC Traditional name
|
5-methyl-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-indazole-3-carboxamide
|
|
|
Synonyms
|
5-methyl-N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1H-indazole-3-carboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
9.411917
|
H Acceptors
|
4
|
H Donor
|
3
|
LogD (pH = 5.5)
|
4.314057
|
LogD (pH = 7.4)
|
4.3100123
|
Log P
|
4.314114
|
Molar Refractivity
|
149.3534 cm3
|
Polarizability
|
53.176144 Å3
|
Polar Surface Area
|
112.91 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
3
|
Log P
|
4.4
|
LOG S
|
-8.53
|
Polar Surface Area
|
112.91 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent