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N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(cyclohex-1-en-1-yl)acetamide

ChemBase ID: 450068
Molecular Formular: C21H22ClN3O2
Molecular Mass: 383.87128
Monoisotopic Mass: 383.14005464
SMILES and InChIs

SMILES:
c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)CC1=CCCCC1
Canonical SMILES:
O=C(CC1=CCCCC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
InChI:
InChI=1S/C21H22ClN3O2/c22-19-9-15(17-10-23-13-24-11-17)7-16-8-18(27-21(16)19)12-25-20(26)6-14-4-2-1-3-5-14/h4,7,9-11,13,18H,1-3,5-6,8,12H2,(H,25,26)
InChIKey:
GJTGLAIJWVASOO-UHFFFAOYSA-N

Cite this record

CBID:450068 http://www.chembase.cn/molecule-450068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(cyclohex-1-en-1-yl)acetamide
IUPAC Traditional name
N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(cyclohex-1-en-1-yl)acetamide
Synonyms
N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1-cyclohexen-1-yl)acetamide

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 14.577932  H Acceptors
H Donor LogD (pH = 5.5) 3.1613524 
LogD (pH = 7.4) 3.1613765  Log P 3.1613767 
Molar Refractivity 106.1272 cm3 Polarizability 41.810635 Å3
Polar Surface Area 64.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.87  LOG S -5.72 
Polar Surface Area 64.11 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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