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2-(methylsulfanyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-4-carboxamide
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ChemBase ID:
340350
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Molecular Formular:
C16H18N2O2S2
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Molecular Mass:
334.45632
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Monoisotopic Mass:
334.08096983
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SMILES and InChIs
SMILES:
c1(nc(sc1)SC)C(=O)NCC1Cc2c(OCC1)cccc2
Canonical SMILES:
CSc1scc(n1)C(=O)NCC1CCOc2c(C1)cccc2
InChI:
InChI=1S/C16H18N2O2S2/c1-21-16-18-13(10-22-16)15(19)17-9-11-6-7-20-14-5-3-2-4-12(14)8-11/h2-5,10-11H,6-9H2,1H3,(H,17,19)
InChIKey:
HNIYREXHHUZNFC-UHFFFAOYSA-N
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Cite this record
CBID:340350 http://www.chembase.cn/molecule-340350.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(methylsulfanyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-4-carboxamide
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IUPAC Traditional name
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2-(methylsulfanyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-4-carboxamide
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Synonyms
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2-(methylthio)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-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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14.244772
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.596144
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LogD (pH = 7.4)
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3.596144
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Log P
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3.5961442
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Molar Refractivity
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90.2735 cm3
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Polarizability
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34.63326 Å3
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Polar Surface Area
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51.22 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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3.2
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LOG S
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-4.37
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Polar Surface Area
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51.22 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent