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methyl (2S,3S)-3-methyl-2-({5-[(quinolin-6-yloxy)methyl]-1,2-oxazol-3-yl}formamido)pentanoate
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ChemBase ID:
322079
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Molecular Formular:
C21H23N3O5
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Molecular Mass:
397.42442
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Monoisotopic Mass:
397.16377085
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SMILES and InChIs
SMILES:
c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
Canonical SMILES:
CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1noc(c1)COc1ccc2c(c1)cccn2)C
InChI:
InChI=1S/C21H23N3O5/c1-4-13(2)19(21(26)27-3)23-20(25)18-11-16(29-24-18)12-28-15-7-8-17-14(10-15)6-5-9-22-17/h5-11,13,19H,4,12H2,1-3H3,(H,23,25)/t13-,19-/m0/s1
InChIKey:
PBYWMPJQNYWAEG-DJJJIMSYSA-N
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Cite this record
CBID:322079 http://www.chembase.cn/molecule-322079.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,3S)-3-methyl-2-({5-[(quinolin-6-yloxy)methyl]-1,2-oxazol-3-yl}formamido)pentanoate
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IUPAC Traditional name
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methyl (2S,3S)-3-methyl-2-({5-[(quinolin-6-yloxy)methyl]-1,2-oxazol-3-yl}formamido)pentanoate
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Synonyms
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methyl N-({5-[(6-quinolinyloxy)methyl]-3-isoxazolyl}carbonyl)-L-isoleucinate
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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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12.241099
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.9147432
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LogD (pH = 7.4)
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2.9664109
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Log P
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2.9671211
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Molar Refractivity
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104.9219 cm3
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Polarizability
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41.54607 Å3
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Polar Surface Area
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103.55 Å2
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Rotatable Bonds
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9
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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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3.58
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LOG S
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-5.26
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Polar Surface Area
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103.55 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