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1-(4-fluorophenyl)-2,2-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)cyclopropane-1-carboxamide

ChemBase ID: 323821
Molecular Formular: C17H20FN3O2S
Molecular Mass: 349.4230032
Monoisotopic Mass: 349.12602612
SMILES and InChIs

SMILES:
C1(C(C1)(C)C)(C(=O)NCc1nc(no1)CSC)c1ccc(cc1)F
Canonical SMILES:
CSCc1noc(n1)CNC(=O)C1(CC1(C)C)c1ccc(cc1)F
InChI:
InChI=1S/C17H20FN3O2S/c1-16(2)10-17(16,11-4-6-12(18)7-5-11)15(22)19-8-14-20-13(9-24-3)21-23-14/h4-7H,8-10H2,1-3H3,(H,19,22)
InChIKey:
DLAPCJMPAOKBLM-UHFFFAOYSA-N

Cite this record

CBID:323821 http://www.chembase.cn/molecule-323821.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)-2,2-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)cyclopropane-1-carboxamide
IUPAC Traditional name
1-(4-fluorophenyl)-2,2-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)cyclopropane-1-carboxamide
Synonyms
1-(4-fluorophenyl)-2,2-dimethyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)cyclopropanecarboxamide

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 11.816585  H Acceptors
H Donor LogD (pH = 5.5) 3.3115616 
LogD (pH = 7.4) 3.3115466  Log P 3.3115618 
Molar Refractivity 92.2582 cm3 Polarizability 34.857113 Å3
Polar Surface Area 68.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.41  LOG S -3.81 
Polar Surface Area 68.02 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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