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1-(azepan-1-yl)-3-[2-methoxy-4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
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ChemBase ID:
470151
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Molecular Formular:
C23H36N4O3
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Molecular Mass:
416.55694
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Monoisotopic Mass:
416.27874103
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SMILES and InChIs
SMILES:
n1[nH]cc(c1)CCN(Cc1cc(c(OCC(CN2CCCCCC2)O)cc1)OC)C
Canonical SMILES:
COc1cc(ccc1OCC(CN1CCCCCC1)O)CN(CCc1c[nH]nc1)C
InChI:
InChI=1S/C23H36N4O3/c1-26(12-9-20-14-24-25-15-20)16-19-7-8-22(23(13-19)29-2)30-18-21(28)17-27-10-5-3-4-6-11-27/h7-8,13-15,21,28H,3-6,9-12,16-18H2,1-2H3,(H,24,25)
InChIKey:
GHEJJIQJRGAONA-UHFFFAOYSA-N
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Cite this record
CBID:470151 http://www.chembase.cn/molecule-470151.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(azepan-1-yl)-3-[2-methoxy-4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
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IUPAC Traditional name
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1-(azepan-1-yl)-3-[2-methoxy-4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
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Synonyms
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1-(1-azepanyl)-3-[2-methoxy-4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol
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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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14.063487
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-3.8250954
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LogD (pH = 7.4)
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-0.6850628
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Log P
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2.5998628
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Molar Refractivity
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121.3067 cm3
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Polarizability
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46.727726 Å3
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Polar Surface Area
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73.85 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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2.64
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LOG S
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-2.37
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Polar Surface Area
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73.85 Å2
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Rotatable Bonds
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10
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent