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{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[3-(pyridin-3-yloxy)propyl]amine
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ChemBase ID:
323866
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Molecular Formular:
C21H24N4O3
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Molecular Mass:
380.44026
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Monoisotopic Mass:
380.18484065
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SMILES and InChIs
SMILES:
c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCCCOc1cnccc1
Canonical SMILES:
Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNCCCOc1cccnc1
InChI:
InChI=1S/C21H24N4O3/c1-25-15-17(13-22-8-3-9-26-18-4-2-7-23-14-18)21(24-25)16-5-6-19-20(12-16)28-11-10-27-19/h2,4-7,12,14-15,22H,3,8-11,13H2,1H3
InChIKey:
VNIIGFFZIBUEQQ-UHFFFAOYSA-N
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Cite this record
CBID:323866 http://www.chembase.cn/molecule-323866.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[3-(pyridin-3-yloxy)propyl]amine
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IUPAC Traditional name
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{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[3-(pyridin-3-yloxy)propyl]amine
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Synonyms
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N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(3-pyridinyloxy)-1-propanamine
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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)
H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-1.2297457
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LogD (pH = 7.4)
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0.030953158
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Log P
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1.9919999
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Molar Refractivity
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117.1917 cm3
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Polarizability
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42.414368 Å3
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Polar Surface Area
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70.43 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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2.73
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LOG S
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-3.83
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Polar Surface Area
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70.43 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent