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methyl 4-{[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}butanoate
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ChemBase ID:
370424
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Molecular Formular:
C18H19N3O4S
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Molecular Mass:
373.42616
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Monoisotopic Mass:
373.1096271
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SMILES and InChIs
SMILES:
n12c(nc(c2)c2cc(OC)ccc2)scc1C(=O)NCCCC(=O)OC
Canonical SMILES:
COC(=O)CCCNC(=O)c1csc2n1cc(n2)c1cccc(c1)OC
InChI:
InChI=1S/C18H19N3O4S/c1-24-13-6-3-5-12(9-13)14-10-21-15(11-26-18(21)20-14)17(23)19-8-4-7-16(22)25-2/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,19,23)
InChIKey:
LVOXXXHUFFUDDJ-UHFFFAOYSA-N
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Cite this record
CBID:370424 http://www.chembase.cn/molecule-370424.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 4-{[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}butanoate
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IUPAC Traditional name
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methyl 4-{[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}butanoate
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Synonyms
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methyl 4-({[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}amino)butanoate
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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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15.011154
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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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1.8109149
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LogD (pH = 7.4)
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1.8125037
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Log P
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1.812524
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Molar Refractivity
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108.9005 cm3
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Polarizability
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38.28346 Å3
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Polar Surface Area
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81.93 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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6
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H Donor
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1
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Log P
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3.31
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LOG S
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-5.36
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Polar Surface Area
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81.93 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