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2-(2H-1,3-benzodioxol-5-yloxy)-N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]acetamide

ChemBase ID: 420154
Molecular Formular: C19H26N2O4
Molecular Mass: 346.42074
Monoisotopic Mass: 346.18925732
SMILES and InChIs

SMILES:
c12cc(OCC(=O)N[C@@H]3[C@H](NC4CCCCC4)CC3)ccc1OCO2
Canonical SMILES:
O=C(N[C@H]1CC[C@H]1NC1CCCCC1)COc1ccc2c(c1)OCO2
InChI:
InChI=1S/C19H26N2O4/c22-19(11-23-14-6-9-17-18(10-14)25-12-24-17)21-16-8-7-15(16)20-13-4-2-1-3-5-13/h6,9-10,13,15-16,20H,1-5,7-8,11-12H2,(H,21,22)/t15-,16+/m1/s1
InChIKey:
QSKDNNLNOBKKLR-CVEARBPZSA-N

Cite this record

CBID:420154 http://www.chembase.cn/molecule-420154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2H-1,3-benzodioxol-5-yloxy)-N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]acetamide
IUPAC Traditional name
2-(2H-1,3-benzodioxol-5-yloxy)-N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]acetamide
Synonyms
2-(1,3-benzodioxol-5-yloxy)-N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]acetamide

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 13.916411  H Acceptors
H Donor LogD (pH = 5.5) -0.9220519 
LogD (pH = 7.4) -0.17490809  Log P 2.2937236 
Molar Refractivity 91.7116 cm3 Polarizability 36.859066 Å3
Polar Surface Area 68.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.59  LOG S -3.94 
Polar Surface Area 68.82 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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