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N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide

ChemBase ID: 340301
Molecular Formular: C16H15FN4OS
Molecular Mass: 330.3799032
Monoisotopic Mass: 330.09506034
SMILES and InChIs

SMILES:
n1nc(sc1CNC(=O)c1c2c(nc(c1)C)cc(cc2)F)CC
Canonical SMILES:
CCc1nnc(s1)CNC(=O)c1cc(C)nc2c1ccc(c2)F
InChI:
InChI=1S/C16H15FN4OS/c1-3-14-20-21-15(23-14)8-18-16(22)12-6-9(2)19-13-7-10(17)4-5-11(12)13/h4-7H,3,8H2,1-2H3,(H,18,22)
InChIKey:
DIZGRYFFQZUDJD-UHFFFAOYSA-N

Cite this record

CBID:340301 http://www.chembase.cn/molecule-340301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide
IUPAC Traditional name
N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide
Synonyms
N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.668715  H Acceptors
H Donor LogD (pH = 5.5) 1.8743429 
LogD (pH = 7.4) 1.8755596  Log P 1.8755752 
Molar Refractivity 87.1007 cm3 Polarizability 33.179157 Å3
Polar Surface Area 67.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.29  LOG S -3.57 
Polar Surface Area 67.77 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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