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3-(1H-1,3-benzodiazol-2-yl)-1-(3-propylmorpholin-4-yl)propan-1-one
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ChemBase ID:
340182
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Molecular Formular:
C17H23N3O2
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Molecular Mass:
301.38342
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Monoisotopic Mass:
301.17902699
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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
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Cite this record
CBID:340182 http://www.chembase.cn/molecule-340182.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(1H-1,3-benzodiazol-2-yl)-1-(3-propylmorpholin-4-yl)propan-1-one
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IUPAC Traditional name
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3-(1H-1,3-benzodiazol-2-yl)-1-(3-propylmorpholin-4-yl)propan-1-one
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Synonyms
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2-[3-oxo-3-(3-propylmorpholin-4-yl)propyl]-1H-benzimidazole
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.824257
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.7793119
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LogD (pH = 7.4)
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2.009005
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Log P
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2.0130067
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Molar Refractivity
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84.5364 cm3
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Polarizability
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34.23183 Å3
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Polar Surface Area
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58.22 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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2.82
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LOG S
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-3.81
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Polar Surface Area
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58.22 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent