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N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
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ChemBase ID:
865857
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Molecular Formular:
C18H25NO3
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Molecular Mass:
303.396
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Monoisotopic Mass:
303.18344367
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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
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Cite this record
CBID:865857 http://www.chembase.cn/molecule-865857.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
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IUPAC Traditional name
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N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
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Synonyms
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N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.440022
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.6399643
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LogD (pH = 7.4)
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2.6399643
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Log P
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2.6399643
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Molar Refractivity
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85.8321 cm3
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Polarizability
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33.46266 Å3
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Polar Surface Area
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47.56 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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3.12
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LOG S
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-4.08
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Polar Surface Area
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47.56 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent