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N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide

ChemBase ID: 341140
Molecular Formular: C18H18FN3O3
Molecular Mass: 343.3522232
Monoisotopic Mass: 343.13321967
SMILES and InChIs

SMILES:
c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)C1OCCC1)F
Canonical SMILES:
O=C(C1CCCO1)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
InChI:
InChI=1S/C18H18FN3O3/c19-13-4-11-5-14(9-22-18(23)16-2-1-3-24-16)25-17(11)15(6-13)12-7-20-10-21-8-12/h4,6-8,10,14,16H,1-3,5,9H2,(H,22,23)
InChIKey:
DNLVDVGIGJEIIB-UHFFFAOYSA-N

Cite this record

CBID:341140 http://www.chembase.cn/molecule-341140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
IUPAC Traditional name
N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
Synonyms
N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2-furancarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.096913  H Acceptors
H Donor LogD (pH = 5.5) 1.247126 
LogD (pH = 7.4) 1.2471411  Log P 1.2471421 
Molar Refractivity 88.6512 cm3 Polarizability 35.02355 Å3
Polar Surface Area 73.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.57  LOG S -3.13 
Polar Surface Area 73.34 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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