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2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
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ChemBase ID:
320976
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Molecular Formular:
C19H18N4O2S2
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Molecular Mass:
398.50182
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Monoisotopic Mass:
398.08711784
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SMILES and InChIs
SMILES:
c12c(c3ncccn3)cccc2CC(O1)CNC(=O)CSc1nc(cs1)C
Canonical SMILES:
O=C(CSc1scc(n1)C)NCC1Cc2c(O1)c(ccc2)c1ncccn1
InChI:
InChI=1S/C19H18N4O2S2/c1-12-10-26-19(23-12)27-11-16(24)22-9-14-8-13-4-2-5-15(17(13)25-14)18-20-6-3-7-21-18/h2-7,10,14H,8-9,11H2,1H3,(H,22,24)
InChIKey:
VCFPHBLXBSGVFG-UHFFFAOYSA-N
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Cite this record
CBID:320976 http://www.chembase.cn/molecule-320976.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
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IUPAC Traditional name
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2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
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Synonyms
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2-[(4-methyl-1,3-thiazol-2-yl)thio]-N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
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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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14.687381
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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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2.8432217
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LogD (pH = 7.4)
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2.8432755
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Log P
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2.8432763
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Molar Refractivity
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116.6486 cm3
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Polarizability
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41.39579 Å3
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Polar Surface Area
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77.0 Å2
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Rotatable Bonds
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6
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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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1
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Log P
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2.72
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LOG S
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-5.33
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Polar Surface Area
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77.0 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