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2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]butanamide
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ChemBase ID:
470608
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Molecular Formular:
C18H23N5OS
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Molecular Mass:
357.47312
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Monoisotopic Mass:
357.16233138
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SMILES and InChIs
SMILES:
n1(c(nc2c1cccc2)CC)C(C(=O)NCCc1nnc(s1)C)CC
Canonical SMILES:
CCC(n1c(CC)nc2c1cccc2)C(=O)NCCc1nnc(s1)C
InChI:
InChI=1S/C18H23N5OS/c1-4-14(18(24)19-11-10-17-22-21-12(3)25-17)23-15-9-7-6-8-13(15)20-16(23)5-2/h6-9,14H,4-5,10-11H2,1-3H3,(H,19,24)
InChIKey:
XZVFPHRZWNTXGB-UHFFFAOYSA-N
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Cite this record
CBID:470608 http://www.chembase.cn/molecule-470608.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]butanamide
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IUPAC Traditional name
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2-(2-ethyl-1,3-benzodiazol-1-yl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]butanamide
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Synonyms
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2-(2-ethyl-1H-benzimidazol-1-yl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]butanamide
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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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14.9041195
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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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1.6853844
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LogD (pH = 7.4)
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2.2109005
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Log P
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2.225547
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Molar Refractivity
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99.1651 cm3
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Polarizability
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38.768974 Å3
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Polar Surface Area
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72.7 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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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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Log P
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2.39
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LOG S
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-3.85
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Polar Surface Area
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72.7 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