-
N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-sulfamoylbenzamide
-
ChemBase ID:
470305
-
Molecular Formular:
C17H20N4O3S
-
Molecular Mass:
360.4307
-
Monoisotopic Mass:
360.12561152
-
SMILES and InChIs
SMILES:
S(=O)(=O)(c1ccc(C(=O)NCc2c3c(cnc2C)CNCC3)cc1)N
Canonical SMILES:
O=C(c1ccc(cc1)S(=O)(=O)N)NCc1c(C)ncc2c1CCNC2
InChI:
InChI=1S/C17H20N4O3S/c1-11-16(15-6-7-19-8-13(15)9-20-11)10-21-17(22)12-2-4-14(5-3-12)25(18,23)24/h2-5,9,19H,6-8,10H2,1H3,(H,21,22)(H2,18,23,24)
InChIKey:
AOJRCJXYQQOHEB-UHFFFAOYSA-N
-
Cite this record
CBID:470305 http://www.chembase.cn/molecule-470305.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-sulfamoylbenzamide
|
|
|
IUPAC Traditional name
|
N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-sulfamoylbenzamide
|
|
|
Synonyms
|
4-(aminosulfonyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]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
|
9.985877
|
H Acceptors
|
5
|
H Donor
|
3
|
LogD (pH = 5.5)
|
-3.1375678
|
LogD (pH = 7.4)
|
-1.6046374
|
Log P
|
-0.39702567
|
Molar Refractivity
|
95.7958 cm3
|
Polarizability
|
37.000156 Å3
|
Polar Surface Area
|
114.18 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
3
|
Log P
|
-0.28
|
LOG S
|
-1.6
|
Polar Surface Area
|
114.18 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent