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2-[4-(2-hydroxy-3-{[(1,1,1,3,3,3-2H6)propan-2-yl]amino}propoxy)phenyl]acetamide
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ChemBase ID:
157192
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Molecular Formular:
C14H22N2O3
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Molecular Mass:
266.33608
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Monoisotopic Mass:
266.16304257
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SMILES and InChIs
SMILES:
CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
Canonical SMILES:
OC(COc1ccc(cc1)CC(=O)N)CNC(C)C
InChI:
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
InChIKey:
METKIMKYRPQLGS-UHFFFAOYSA-N
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Cite this record
CBID:157192 http://www.chembase.cn/molecule-157192.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[4-(2-hydroxy-3-{[(1,1,1,3,3,3-2H6)propan-2-yl]amino}propoxy)phenyl]acetamide
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IUPAC Traditional name
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2-(4-{2-hydroxy-3-[(1,1,1,3,3,3-2H6)propan-2-ylamino]propoxy}phenyl)acetamide
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Synonyms
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4-[2-Hydroxy-3-[(1-methylethyl-d7)amino]propoxy]benzeneacetamide
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Atenolol-d7
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4-[2-羟基-3-[(1-甲基乙基-d7)氨基]丙氧基]苯乙酰胺
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阿替洛尔-d7
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.078504
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-2.7682068
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LogD (pH = 7.4)
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-1.8002133
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Log P
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0.42502484
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Molar Refractivity
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73.5053 cm3
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Polarizability
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29.0903 Å3
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Polar Surface Area
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84.58 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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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
06613
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General description Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706030, T706025 |
PATENTS
PATENTS
PubChem Patent
Google Patent