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N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

ChemBase ID: 865857
Molecular Formular: C18H25NO3
Molecular Mass: 303.396
Monoisotopic Mass: 303.18344367
SMILES and InChIs

SMILES:
C1(C(=O)NCc2cc3c(OC(C3)(C)C)cc2)(COC)CCC1
Canonical SMILES:
COCC1(CCC1)C(=O)NCc1ccc2c(c1)CC(O2)(C)C
InChI:
InChI=1S/C18H25NO3/c1-17(2)10-14-9-13(5-6-15(14)22-17)11-19-16(20)18(12-21-3)7-4-8-18/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,19,20)
InChIKey:
RBGFOXXKMPXYGP-UHFFFAOYSA-N

Cite this record

CBID:865857 http://www.chembase.cn/molecule-865857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
IUPAC Traditional name
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
Synonyms
N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.440022  H Acceptors
H Donor LogD (pH = 5.5) 2.6399643 
LogD (pH = 7.4) 2.6399643  Log P 2.6399643 
Molar Refractivity 85.8321 cm3 Polarizability 33.46266 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.12  LOG S -4.08 
Polar Surface Area 47.56 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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