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N-{[7-fluoro-5-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

ChemBase ID: 450211
Molecular Formular: C24H19FN4O3
Molecular Mass: 430.4310632
Monoisotopic Mass: 430.14411871
SMILES and InChIs

SMILES:
c1(nn(c(=O)c2c1cccc2)C)C(=O)NCC1Oc2c(cc(cc2F)c2ncccc2)C1
Canonical SMILES:
Fc1cc(cc2c1OC(C2)CNC(=O)c1nn(C)c(=O)c2c1cccc2)c1ccccn1
InChI:
InChI=1S/C24H19FN4O3/c1-29-24(31)18-7-3-2-6-17(18)21(28-29)23(30)27-13-16-11-15-10-14(12-19(25)22(15)32-16)20-8-4-5-9-26-20/h2-10,12,16H,11,13H2,1H3,(H,27,30)
InChIKey:
WUAICOVGIZUOHJ-UHFFFAOYSA-N

Cite this record

CBID:450211 http://www.chembase.cn/molecule-450211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[7-fluoro-5-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
IUPAC Traditional name
N-{[7-fluoro-5-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxophthalazine-1-carboxamide
Synonyms
N-{[7-fluoro-5-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.720026  H Acceptors
H Donor LogD (pH = 5.5) 3.1047335 
LogD (pH = 7.4) 3.1364257  Log P 3.1368482 
Molar Refractivity 115.7625 cm3 Polarizability 44.64752 Å3
Polar Surface Area 83.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.98  LOG S -6.98 
Polar Surface Area 86.11 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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