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3-(2,5-dimethoxyphenyl)-N-(1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide
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ChemBase ID:
460153
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Molecular Formular:
C15H18N4O3S
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Molecular Mass:
334.39342
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Monoisotopic Mass:
334.10996146
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SMILES and InChIs
SMILES:
C(=O)(Nc1snnc1)N1CC(c2c(ccc(c2)OC)OC)CC1
Canonical SMILES:
COc1ccc(cc1C1CCN(C1)C(=O)Nc1cnns1)OC
InChI:
InChI=1S/C15H18N4O3S/c1-21-11-3-4-13(22-2)12(7-11)10-5-6-19(9-10)15(20)17-14-8-16-18-23-14/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,17,20)
InChIKey:
GUVVVIYUCPJWNN-UHFFFAOYSA-N
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Cite this record
CBID:460153 http://www.chembase.cn/molecule-460153.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2,5-dimethoxyphenyl)-N-(1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide
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IUPAC Traditional name
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3-(2,5-dimethoxyphenyl)-N-(1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide
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Synonyms
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3-(2,5-dimethoxyphenyl)-N-1,2,3-thiadiazol-5-ylpyrrolidine-1-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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9.482283
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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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1.6686844
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LogD (pH = 7.4)
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1.6653285
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Log P
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1.6687281
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Molar Refractivity
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87.883 cm3
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Polarizability
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32.79485 Å3
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Polar Surface Area
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76.58 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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5
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H Donor
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1
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Log P
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1.4
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LOG S
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-2.83
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Polar Surface Area
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76.58 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