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N-(2,2-dimethyloxan-4-yl)-3-(diphenylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
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ChemBase ID:
320094
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Molecular Formular:
C24H28N2O3
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Molecular Mass:
392.49072
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Monoisotopic Mass:
392.20999277
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SMILES and InChIs
SMILES:
C1(=NOC(C(=O)NC2CC(OCC2)(C)C)C1)C(c1ccccc1)c1ccccc1
Canonical SMILES:
O=C(C1ON=C(C1)C(c1ccccc1)c1ccccc1)NC1CCOC(C1)(C)C
InChI:
InChI=1S/C24H28N2O3/c1-24(2)16-19(13-14-28-24)25-23(27)21-15-20(26-29-21)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,21-22H,13-16H2,1-2H3,(H,25,27)
InChIKey:
BDDMNHRWMRFXKI-UHFFFAOYSA-N
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Cite this record
CBID:320094 http://www.chembase.cn/molecule-320094.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2,2-dimethyloxan-4-yl)-3-(diphenylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
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IUPAC Traditional name
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N-(2,2-dimethyloxan-4-yl)-3-(diphenylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
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Synonyms
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N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(diphenylmethyl)-4,5-dihydro-5-isoxazolecarboxamide
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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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14.96451
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.7021172
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LogD (pH = 7.4)
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3.7081258
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Log P
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3.708203
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Molar Refractivity
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112.1118 cm3
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Polarizability
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43.879837 Å3
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Polar Surface Area
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59.92 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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4
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H Donor
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1
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Log P
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3.88
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LOG S
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-5.08
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Polar Surface Area
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59.92 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