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2-[({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)(methyl)amino]-N-methylacetamide
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ChemBase ID:
370857
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Molecular Formular:
C20H32ClN3O3
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Molecular Mass:
397.93938
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Monoisotopic Mass:
397.21321958
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SMILES and InChIs
SMILES:
c1(c(OCC(CN2CCCCCC2)O)ccc(c1)Cl)CN(CC(=O)NC)C
Canonical SMILES:
CNC(=O)CN(Cc1cc(Cl)ccc1OCC(CN1CCCCCC1)O)C
InChI:
InChI=1S/C20H32ClN3O3/c1-22-20(26)14-23(2)12-16-11-17(21)7-8-19(16)27-15-18(25)13-24-9-5-3-4-6-10-24/h7-8,11,18,25H,3-6,9-10,12-15H2,1-2H3,(H,22,26)
InChIKey:
PCGDDLVLBATCMY-UHFFFAOYSA-N
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Cite this record
CBID:370857 http://www.chembase.cn/molecule-370857.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)(methyl)amino]-N-methylacetamide
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IUPAC Traditional name
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2-[({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)(methyl)amino]-N-methylacetamide
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Synonyms
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N~2~-[2-(3-azepan-1-yl-2-hydroxypropoxy)-5-chlorobenzyl]-N~1~,N~2~-dimethylglycinamide
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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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13.953364
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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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-2.1930966
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LogD (pH = 7.4)
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0.075205974
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Log P
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1.9389771
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Molar Refractivity
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109.3968 cm3
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Polarizability
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42.802197 Å3
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Polar Surface Area
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65.04 Å2
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Rotatable Bonds
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9
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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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3.28
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LOG S
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-4.9
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Polar Surface Area
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65.04 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent