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2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-N-(oxolan-3-yl)-1H-1,3-benzodiazole-7-carboxamide

ChemBase ID: 450067
Molecular Formular: C20H26N4O4
Molecular Mass: 386.44484
Monoisotopic Mass: 386.19540533
SMILES and InChIs

SMILES:
n1(c(nc2c1c(C(=O)NC1CCOC1)cc(c2)NC(=O)COC)C1CCC1)C
Canonical SMILES:
COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC1CCOC1)C)C1CCC1
InChI:
InChI=1S/C20H26N4O4/c1-24-18-15(20(26)22-13-6-7-28-10-13)8-14(21-17(25)11-27-2)9-16(18)23-19(24)12-4-3-5-12/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,21,25)(H,22,26)
InChIKey:
IBJCIEHBNUCLTN-UHFFFAOYSA-N

Cite this record

CBID:450067 http://www.chembase.cn/molecule-450067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-N-(oxolan-3-yl)-1H-1,3-benzodiazole-7-carboxamide
IUPAC Traditional name
2-cyclobutyl-6-(2-methoxyacetamido)-3-methyl-N-(oxolan-3-yl)-1,3-benzodiazole-4-carboxamide
Synonyms
2-cyclobutyl-5-[(methoxyacetyl)amino]-1-methyl-N-(tetrahydro-3-furanyl)-1H-benzimidazole-7-carboxamide

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 12.372493  H Acceptors
H Donor LogD (pH = 5.5) 0.73054135 
LogD (pH = 7.4) 0.86764586  Log P 0.8697412 
Molar Refractivity 105.2077 cm3 Polarizability 40.565952 Å3
Polar Surface Area 94.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.45  LOG S -4.59 
Polar Surface Area 94.48 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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