-
N-{[3-methyl-7-(2-phenylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
-
ChemBase ID:
370959
-
Molecular Formular:
C26H27N3O2S
-
Molecular Mass:
445.57648
-
Monoisotopic Mass:
445.18239812
-
SMILES and InChIs
SMILES:
N1(C(=O)Cc2ccccc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
Canonical SMILES:
CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccccc1
InChI:
InChI=1S/C26H27N3O2S/c1-18-23(16-28-26(31)22-10-6-7-11-24(22)32-2)21-12-13-29(17-20(21)15-27-18)25(30)14-19-8-4-3-5-9-19/h3-11,15H,12-14,16-17H2,1-2H3,(H,28,31)
InChIKey:
TUYZQXZINKZWKY-UHFFFAOYSA-N
-
Cite this record
CBID:370959 http://www.chembase.cn/molecule-370959.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-{[3-methyl-7-(2-phenylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
|
|
|
IUPAC Traditional name
|
N-{[3-methyl-7-(2-phenylacetyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
|
|
|
Synonyms
|
N-{[3-methyl-7-(phenylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.35802
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
3.1856506
|
LogD (pH = 7.4)
|
3.3537962
|
Log P
|
3.3564696
|
Molar Refractivity
|
130.6846 cm3
|
Polarizability
|
49.624176 Å3
|
Polar Surface Area
|
62.3 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
1
|
Log P
|
3.94
|
LOG S
|
-6.36
|
Polar Surface Area
|
62.3 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent