-
N-{[7-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}oxolane-2-carboxamide
-
ChemBase ID:
322417
-
Molecular Formular:
C25H27ClN4O3
-
Molecular Mass:
466.95988
-
Monoisotopic Mass:
466.17716842
-
SMILES and InChIs
SMILES:
c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1Cc2c(c(CNC(=O)C3OCCC3)c(nc2)C)CC1
Canonical SMILES:
O=C(C1CCCO1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
InChI:
InChI=1S/C25H27ClN4O3/c1-14-19-10-17(26)5-6-21(19)29-23(14)25(32)30-8-7-18-16(13-30)11-27-15(2)20(18)12-28-24(31)22-4-3-9-33-22/h5-6,10-11,22,29H,3-4,7-9,12-13H2,1-2H3,(H,28,31)
InChIKey:
QKIMEJLZNQNLRL-UHFFFAOYSA-N
-
Cite this record
CBID:322417 http://www.chembase.cn/molecule-322417.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-{[7-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}oxolane-2-carboxamide
|
|
|
IUPAC Traditional name
|
N-{[7-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}oxolane-2-carboxamide
|
|
|
Synonyms
|
N-({7-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)tetrahydro-2-furancarboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.243592
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
2.3029644
|
LogD (pH = 7.4)
|
2.4711003
|
Log P
|
2.473774
|
Molar Refractivity
|
127.7535 cm3
|
Polarizability
|
49.473675 Å3
|
Polar Surface Area
|
87.32 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
3.0
|
LOG S
|
-5.87
|
Polar Surface Area
|
87.32 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent