-
N-(2-{1-[3-(1H-pyrrol-1-yl)propyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)furan-2-carboxamide
-
ChemBase ID:
460140
-
Molecular Formular:
C19H25N3O2
-
Molecular Mass:
327.4207
-
Monoisotopic Mass:
327.19467706
-
SMILES and InChIs
SMILES:
c1(C(=O)NCCC2=CCCN(C2)CCCn2cccc2)occc1
Canonical SMILES:
O=C(c1ccco1)NCCC1=CCCN(C1)CCCn1cccc1
InChI:
InChI=1S/C19H25N3O2/c23-19(18-7-4-15-24-18)20-9-8-17-6-3-12-22(16-17)14-5-13-21-10-1-2-11-21/h1-2,4,6-7,10-11,15H,3,5,8-9,12-14,16H2,(H,20,23)
InChIKey:
FSTQQJWZPACORN-UHFFFAOYSA-N
-
Cite this record
CBID:460140 http://www.chembase.cn/molecule-460140.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-(2-{1-[3-(1H-pyrrol-1-yl)propyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)furan-2-carboxamide
|
|
|
IUPAC Traditional name
|
N-(2-{1-[3-(pyrrol-1-yl)propyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)furan-2-carboxamide
|
|
|
Synonyms
|
N-(2-{1-[3-(1H-pyrrol-1-yl)propyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)-2-furamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Rotatable Bonds
|
8
|
Lipinski's Rule of Five
|
true
|
Acid pKa
|
14.025849
|
H Acceptors
|
2
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-1.4990617
|
LogD (pH = 7.4)
|
-0.18847485
|
Log P
|
1.8773994
|
Molar Refractivity
|
96.677 cm3
|
Polarizability
|
36.224754 Å3
|
Polar Surface Area
|
50.41 Å2
|
Rotatable Bonds
|
8
|
H Acceptors
|
3
|
H Donor
|
1
|
Log P
|
2.18
|
LOG S
|
-3.45
|
Polar Surface Area
|
50.41 Å2
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent