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1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
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ChemBase ID:
420080
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Molecular Formular:
C16H14N4O3S2
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Molecular Mass:
374.43736
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Monoisotopic Mass:
374.05073233
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SMILES and InChIs
SMILES:
s1c(nnc1NC(=O)NCC1Oc2c(OC1)cccc2)c1sccc1
Canonical SMILES:
O=C(Nc1nnc(s1)c1cccs1)NCC1COc2c(O1)cccc2
InChI:
InChI=1S/C16H14N4O3S2/c21-15(18-16-20-19-14(25-16)13-6-3-7-24-13)17-8-10-9-22-11-4-1-2-5-12(11)23-10/h1-7,10H,8-9H2,(H2,17,18,20,21)
InChIKey:
MYARVXGKALCRNA-UHFFFAOYSA-N
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Cite this record
CBID:420080 http://www.chembase.cn/molecule-420080.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
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IUPAC Traditional name
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1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
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Synonyms
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N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea
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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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10.283364
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.7369146
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LogD (pH = 7.4)
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2.7363822
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Log P
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2.7369215
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Molar Refractivity
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106.007 cm3
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Polarizability
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36.2244 Å3
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Polar Surface Area
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85.37 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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2
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Log P
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3.55
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LOG S
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-4.96
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Polar Surface Area
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85.37 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