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3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(1-propyl-1H-1,3-benzodiazol-5-yl)urea
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ChemBase ID:
320732
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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:
n1c2c(n(c1)CCC)ccc(c2)NC(=O)NCCCc1nc(cs1)C
Canonical SMILES:
CCCn1cnc2c1ccc(c2)NC(=O)NCCCc1scc(n1)C
InChI:
InChI=1S/C18H23N5OS/c1-3-9-23-12-20-15-10-14(6-7-16(15)23)22-18(24)19-8-4-5-17-21-13(2)11-25-17/h6-7,10-12H,3-5,8-9H2,1-2H3,(H2,19,22,24)
InChIKey:
NNUQZHFADKYDBU-UHFFFAOYSA-N
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Cite this record
CBID:320732 http://www.chembase.cn/molecule-320732.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(1-propyl-1H-1,3-benzodiazol-5-yl)urea
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IUPAC Traditional name
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3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(1-propyl-1,3-benzodiazol-5-yl)urea
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Synonyms
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N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-N'-(1-propyl-1H-benzimidazol-5-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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13.033098
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.3239262
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LogD (pH = 7.4)
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2.5982835
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Log P
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2.6038277
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Molar Refractivity
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100.7681 cm3
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Polarizability
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38.90842 Å3
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Polar Surface Area
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71.84 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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3
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H Donor
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2
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Log P
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3.27
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LOG S
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-4.6
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Polar Surface Area
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71.84 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