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N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3,3-dimethylbutanamide
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ChemBase ID:
341123
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Molecular Formular:
C20H27N3O4
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Molecular Mass:
373.44608
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Monoisotopic Mass:
373.20015636
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SMILES and InChIs
SMILES:
n1c(oc(c1CNC(=O)CC(C)(C)C)C)c1cc(NC(=O)COC)ccc1
Canonical SMILES:
COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CC(C)(C)C
InChI:
InChI=1S/C20H27N3O4/c1-13-16(11-21-17(24)10-20(2,3)4)23-19(27-13)14-7-6-8-15(9-14)22-18(25)12-26-5/h6-9H,10-12H2,1-5H3,(H,21,24)(H,22,25)
InChIKey:
NDZNQZWQFITPNN-UHFFFAOYSA-N
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Cite this record
CBID:341123 http://www.chembase.cn/molecule-341123.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3,3-dimethylbutanamide
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IUPAC Traditional name
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N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3,3-dimethylbutanamide
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Synonyms
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N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3,3-dimethylbutanamide
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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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12.711411
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.9613107
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LogD (pH = 7.4)
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1.9613132
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Log P
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1.9613153
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Molar Refractivity
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113.9817 cm3
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Polarizability
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39.868973 Å3
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Polar Surface Area
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93.46 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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1.64
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LOG S
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-4.98
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Polar Surface Area
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93.46 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent