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N-[3-(17-amino-1-hydroxy-1,5,9,14-tetraazaheptadecan-1-yl)propyl]-2-(1H-indol-3-yl)acetamide
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ChemBase ID:
125649
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Molecular Formular:
C26H47N7O2
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Molecular Mass:
489.69708
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Monoisotopic Mass:
489.37912378
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SMILES and InChIs
SMILES:
O=C(NCCCN(O)CCCNCCCNCCCCNCCCN)Cc1c2ccccc2[nH]c1
Canonical SMILES:
NCCCNCCCCNCCCNCCCN(CCCNC(=O)Cc1c[nH]c2c1cccc2)O
InChI:
InChI=1S/C26H47N7O2/c27-11-5-14-28-12-3-4-13-29-15-6-16-30-17-7-19-33(35)20-8-18-31-26(34)21-23-22-32-25-10-2-1-9-24(23)25/h1-2,9-10,22,28-30,32,35H,3-8,11-21,27H2,(H,31,34)
InChIKey:
LIURIBSBVUMOJS-UHFFFAOYSA-N
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Cite this record
CBID:125649 http://www.chembase.cn/molecule-125649.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[3-(17-amino-1-hydroxy-1,5,9,14-tetraazaheptadecan-1-yl)propyl]-2-(1H-indol-3-yl)acetamide
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IUPAC Traditional name
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N-[3-(17-amino-1-hydroxy-1,5,9,14-tetraazaheptadecan-1-yl)propyl]-2-(1H-indol-3-yl)acetamide
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.336646
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H Acceptors
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7
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H Donor
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7
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LogD (pH = 5.5)
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-12.655771
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LogD (pH = 7.4)
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-8.944669
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Log P
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-0.6927943
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Molar Refractivity
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144.7546 cm3
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Polarizability
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58.170383 Å3
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Polar Surface Area
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130.47 Å2
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Rotatable Bonds
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22
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent