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3-(1H-1,3-benzodiazol-2-yl)-1-(3-propylmorpholin-4-yl)propan-1-one

ChemBase ID: 340182
Molecular Formular: C17H23N3O2
Molecular Mass: 301.38342
Monoisotopic Mass: 301.17902699
SMILES and InChIs

SMILES:
n1c([nH]c2c1cccc2)CCC(=O)N1C(COCC1)CCC
Canonical SMILES:
CCCC1COCCN1C(=O)CCc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C17H23N3O2/c1-2-5-13-12-22-11-10-20(13)17(21)9-8-16-18-14-6-3-4-7-15(14)19-16/h3-4,6-7,13H,2,5,8-12H2,1H3,(H,18,19)
InChIKey:
PPQIIQUAFMKEGG-UHFFFAOYSA-N

Cite this record

CBID:340182 http://www.chembase.cn/molecule-340182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-1,3-benzodiazol-2-yl)-1-(3-propylmorpholin-4-yl)propan-1-one
IUPAC Traditional name
3-(1H-1,3-benzodiazol-2-yl)-1-(3-propylmorpholin-4-yl)propan-1-one
Synonyms
2-[3-oxo-3-(3-propylmorpholin-4-yl)propyl]-1H-benzimidazole

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 11.824257  H Acceptors
H Donor LogD (pH = 5.5) 1.7793119 
LogD (pH = 7.4) 2.009005  Log P 2.0130067 
Molar Refractivity 84.5364 cm3 Polarizability 34.23183 Å3
Polar Surface Area 58.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.82  LOG S -3.81 
Polar Surface Area 58.22 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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