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2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1,3-oxazole-4-carboxamide
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ChemBase ID:
320275
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Molecular Formular:
C22H20N2O6
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Molecular Mass:
408.404
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Monoisotopic Mass:
408.13213637
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SMILES and InChIs
SMILES:
c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
Canonical SMILES:
O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC[C@H]1CCc2c(O1)cccc2
InChI:
InChI=1S/C22H20N2O6/c25-22(23-10-16-6-5-14-3-1-2-4-18(14)30-16)17-11-27-21(24-17)12-26-15-7-8-19-20(9-15)29-13-28-19/h1-4,7-9,11,16H,5-6,10,12-13H2,(H,23,25)/t16-/m1/s1
InChIKey:
HYLXFWMESDEYPK-MRXNPFEDSA-N
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Cite this record
CBID:320275 http://www.chembase.cn/molecule-320275.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1,3-oxazole-4-carboxamide
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IUPAC Traditional name
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2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1,3-oxazole-4-carboxamide
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Synonyms
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2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1,3-oxazole-4-carboxamide
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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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12.184397
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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2.8267794
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LogD (pH = 7.4)
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2.8267732
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Log P
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2.8267796
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Molar Refractivity
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104.6732 cm3
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Polarizability
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40.626396 Å3
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Polar Surface Area
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92.05 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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3.42
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LOG S
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-4.83
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Polar Surface Area
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92.05 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent