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N-[(5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

ChemBase ID: 322569
Molecular Formular: C14H24N2O5S
Molecular Mass: 332.41576
Monoisotopic Mass: 332.14059288
SMILES and InChIs

SMILES:
S(=O)(=O)(N(Cc1oc(cc1)CN1CC(COCC1)CO)C)C
Canonical SMILES:
OCC1COCCN(C1)Cc1ccc(o1)CN(S(=O)(=O)C)C
InChI:
InChI=1S/C14H24N2O5S/c1-15(22(2,18)19)8-13-3-4-14(21-13)9-16-5-6-20-11-12(7-16)10-17/h3-4,12,17H,5-11H2,1-2H3
InChIKey:
NQUKEEQUJQAAEK-UHFFFAOYSA-N

Cite this record

CBID:322569 http://www.chembase.cn/molecule-322569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
IUPAC Traditional name
N-[(5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
Synonyms
N-[(5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

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 15.358561  H Acceptors
H Donor LogD (pH = 5.5) -3.4073863 
LogD (pH = 7.4) -1.7245888  Log P -1.2965964 
Molar Refractivity 83.2082 cm3 Polarizability 33.11456 Å3
Polar Surface Area 83.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.05  LOG S -1.97 
Polar Surface Area 83.22 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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