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1-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
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ChemBase ID:
470503
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Molecular Formular:
C17H20ClN5O2
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Molecular Mass:
361.826
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Monoisotopic Mass:
361.13055259
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SMILES and InChIs
SMILES:
n1(c2c(cc(NC(=O)NC3CC4(OC3)CCCC4)cc2)Cl)ncnc1
Canonical SMILES:
O=C(Nc1ccc(c(c1)Cl)n1cncn1)NC1COC2(C1)CCCC2
InChI:
InChI=1S/C17H20ClN5O2/c18-14-7-12(3-4-15(14)23-11-19-10-20-23)21-16(24)22-13-8-17(25-9-13)5-1-2-6-17/h3-4,7,10-11,13H,1-2,5-6,8-9H2,(H2,21,22,24)
InChIKey:
YARYQXQOMXSMDY-UHFFFAOYSA-N
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Cite this record
CBID:470503 http://www.chembase.cn/molecule-470503.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
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IUPAC Traditional name
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1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
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Synonyms
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N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-N'-1-oxaspiro[4.4]non-3-ylurea
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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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14.244874
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.284032
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LogD (pH = 7.4)
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2.284126
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Log P
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2.2841272
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Molar Refractivity
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96.7479 cm3
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Polarizability
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36.5876 Å3
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Polar Surface Area
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81.07 Å2
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Rotatable Bonds
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3
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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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2
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Log P
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2.56
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LOG S
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-4.02
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Polar Surface Area
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81.07 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent