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1-{1-[2-(azepan-1-yl)acetyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 865994
Molecular Formular: C20H26N4O2
Molecular Mass: 354.44604
Monoisotopic Mass: 354.20557609
SMILES and InChIs

SMILES:
c1(=O)n(C2=CCN(C(=O)CN3CCCCCC3)CC2)c2c([nH]1)cccc2
Canonical SMILES:
O=C(N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2)CN1CCCCCC1
InChI:
InChI=1S/C20H26N4O2/c25-19(15-22-11-5-1-2-6-12-22)23-13-9-16(10-14-23)24-18-8-4-3-7-17(18)21-20(24)26/h3-4,7-9H,1-2,5-6,10-15H2,(H,21,26)
InChIKey:
AOSGUOUPQWSOSV-UHFFFAOYSA-N

Cite this record

CBID:865994 http://www.chembase.cn/molecule-865994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1-[2-(azepan-1-yl)acetyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
1-{1-[2-(azepan-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl}-3H-1,3-benzodiazol-2-one
Synonyms
1-[1-(azepan-1-ylacetyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one

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 12.716341  H Acceptors
H Donor LogD (pH = 5.5) -1.340272 
LogD (pH = 7.4) 0.41262105  Log P 1.5269873 
Molar Refractivity 104.388 cm3 Polarizability 38.734863 Å3
Polar Surface Area 55.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.3  LOG S -3.75 
Polar Surface Area 61.34 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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