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N-(4-chloro-2-fluorophenyl)-2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}acetamide

ChemBase ID: 322619
Molecular Formular: C15H18ClFN4O
Molecular Mass: 324.7810232
Monoisotopic Mass: 324.11531712
SMILES and InChIs

SMILES:
c1(n(ccn1)CC)CN(CC(=O)Nc1c(cc(cc1)Cl)F)C
Canonical SMILES:
CCn1ccnc1CN(CC(=O)Nc1ccc(cc1F)Cl)C
InChI:
InChI=1S/C15H18ClFN4O/c1-3-21-7-6-18-14(21)9-20(2)10-15(22)19-13-5-4-11(16)8-12(13)17/h4-8H,3,9-10H2,1-2H3,(H,19,22)
InChIKey:
BGKOAJVXGICWAL-UHFFFAOYSA-N

Cite this record

CBID:322619 http://www.chembase.cn/molecule-322619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-chloro-2-fluorophenyl)-2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}acetamide
IUPAC Traditional name
N-(4-chloro-2-fluorophenyl)-2-{[(1-ethylimidazol-2-yl)methyl](methyl)amino}acetamide
Synonyms
N-(4-chloro-2-fluorophenyl)-2-[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11315982 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.54244  H Acceptors
H Donor LogD (pH = 5.5) 1.5147597 
LogD (pH = 7.4) 2.089416  Log P 2.1088548 
Molar Refractivity 85.9109 cm3 Polarizability 32.01133 Å3
Polar Surface Area 50.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.01  LOG S -3.28 
Polar Surface Area 50.16 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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