Home > Compound List > Compound details
 molecular structure
click picture or here to close

N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

ChemBase ID: 321263
Molecular Formular: C19H18FN5O2
Molecular Mass: 367.3769232
Monoisotopic Mass: 367.14445306
SMILES and InChIs

SMILES:
n1nc2c(n1CCCNC(=O)C1c3c(NC(=O)C1)cc(cc3)F)cccc2
Canonical SMILES:
O=C1Nc2cc(F)ccc2C(C1)C(=O)NCCCn1nnc2c1cccc2
InChI:
InChI=1S/C19H18FN5O2/c20-12-6-7-13-14(11-18(26)22-16(13)10-12)19(27)21-8-3-9-25-17-5-2-1-4-15(17)23-24-25/h1-2,4-7,10,14H,3,8-9,11H2,(H,21,27)(H,22,26)
InChIKey:
HBLWWHKYULIXPA-UHFFFAOYSA-N

Cite this record

CBID:321263 http://www.chembase.cn/molecule-321263.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
IUPAC Traditional name
N-[3-(1,2,3-benzotriazol-1-yl)propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
Synonyms
N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11120915 external link Add to cart
Data Source Data ID Price
ChemBridge
11120915 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.237122  H Acceptors
H Donor LogD (pH = 5.5) 1.6121876 
LogD (pH = 7.4) 1.6121911  Log P 1.6121918 
Molar Refractivity 109.5316 cm3 Polarizability 37.60243 Å3
Polar Surface Area 88.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.67  LOG S -3.31 
Polar Surface Area 88.91 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle