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1-[3-(azepan-1-yl)propyl]-3-(1H-1,3-benzodiazol-5-yl)-1-methylurea
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ChemBase ID:
460301
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Molecular Formular:
C18H27N5O
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Molecular Mass:
329.43988
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Monoisotopic Mass:
329.22156051
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SMILES and InChIs
SMILES:
C(=O)(Nc1cc2nc[nH]c2cc1)N(CCCN1CCCCCC1)C
Canonical SMILES:
O=C(N(CCCN1CCCCCC1)C)Nc1ccc2c(c1)nc[nH]2
InChI:
InChI=1S/C18H27N5O/c1-22(9-6-12-23-10-4-2-3-5-11-23)18(24)21-15-7-8-16-17(13-15)20-14-19-16/h7-8,13-14H,2-6,9-12H2,1H3,(H,19,20)(H,21,24)
InChIKey:
XLLCWSOOVLLIPV-UHFFFAOYSA-N
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Cite this record
CBID:460301 http://www.chembase.cn/molecule-460301.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[3-(azepan-1-yl)propyl]-3-(1H-1,3-benzodiazol-5-yl)-1-methylurea
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IUPAC Traditional name
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1-[3-(azepan-1-yl)propyl]-3-(1H-1,3-benzodiazol-5-yl)-1-methylurea
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Synonyms
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N-(3-azepan-1-ylpropyl)-N'-1H-benzimidazol-5-yl-N-methylurea
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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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12.159387
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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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-1.7778814
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LogD (pH = 7.4)
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-0.22500746
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Log P
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1.98456
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Molar Refractivity
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97.9291 cm3
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Polarizability
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38.038258 Å3
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Polar Surface Area
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64.26 Å2
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Rotatable Bonds
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5
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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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2.34
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LOG S
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-3.6
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Polar Surface Area
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64.26 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent