-
N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
-
ChemBase ID:
340614
-
Molecular Formular:
C21H24N2O3
-
Molecular Mass:
352.42686
-
Monoisotopic Mass:
352.17869264
-
SMILES and InChIs
SMILES:
N1(c2c(CCC1)cccc2)CCCNC(=O)c1cc2c(OCCO2)cc1
Canonical SMILES:
O=C(c1ccc2c(c1)OCCO2)NCCCN1CCCc2c1cccc2
InChI:
InChI=1S/C21H24N2O3/c24-21(17-8-9-19-20(15-17)26-14-13-25-19)22-10-4-12-23-11-3-6-16-5-1-2-7-18(16)23/h1-2,5,7-9,15H,3-4,6,10-14H2,(H,22,24)
InChIKey:
BJDDVZPNDBIVIE-UHFFFAOYSA-N
-
Cite this record
CBID:340614 http://www.chembase.cn/molecule-340614.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
|
|
|
IUPAC Traditional name
|
N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
|
|
|
Synonyms
|
N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-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
|
14.700157
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.7235744
|
LogD (pH = 7.4)
|
3.0096781
|
Log P
|
3.0148764
|
Molar Refractivity
|
102.2841 cm3
|
Polarizability
|
38.44405 Å3
|
Polar Surface Area
|
50.8 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
1
|
Log P
|
3.31
|
LOG S
|
-4.6
|
Polar Surface Area
|
50.8 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent