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1-(diethylamino)-3-[4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
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ChemBase ID:
470207
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Molecular Formular:
C21H34N4O3
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Molecular Mass:
390.51966
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Monoisotopic Mass:
390.26309097
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SMILES and InChIs
SMILES:
n1cn(cc1)CCCNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC
Canonical SMILES:
CCN(CC(COc1ccc(cc1OC)CNCCCn1cncc1)O)CC
InChI:
InChI=1S/C21H34N4O3/c1-4-24(5-2)15-19(26)16-28-20-8-7-18(13-21(20)27-3)14-22-9-6-11-25-12-10-23-17-25/h7-8,10,12-13,17,19,22,26H,4-6,9,11,14-16H2,1-3H3
InChIKey:
NNZTVEAFQNRBHV-UHFFFAOYSA-N
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Cite this record
CBID:470207 http://www.chembase.cn/molecule-470207.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(diethylamino)-3-[4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
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IUPAC Traditional name
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1-(diethylamino)-3-[4-({[3-(imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
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Synonyms
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1-(diethylamino)-3-[4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-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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14.079093
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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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-5.735887
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LogD (pH = 7.4)
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-2.752102
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Log P
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1.2850642
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Molar Refractivity
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112.5171 cm3
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Polarizability
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43.776924 Å3
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Polar Surface Area
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71.78 Å2
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Rotatable Bonds
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14
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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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2
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Log P
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1.74
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LOG S
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-2.01
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Polar Surface Area
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71.78 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