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N-[3-acetyl-4-(2,3-dihydroxypropoxy)phenyl]butanamide
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ChemBase ID:
166308
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Molecular Formular:
C15H21NO5
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Molecular Mass:
295.33094
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Monoisotopic Mass:
295.14197278
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SMILES and InChIs
SMILES:
c1c(ccc(c1C(=O)C)OCC(CO)O)NC(=O)CCC
Canonical SMILES:
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CO)O
InChI:
InChI=1S/C15H21NO5/c1-3-4-15(20)16-11-5-6-14(13(7-11)10(2)18)21-9-12(19)8-17/h5-7,12,17,19H,3-4,8-9H2,1-2H3,(H,16,20)
InChIKey:
WTQWBNBPVIGMBS-UHFFFAOYSA-N
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Cite this record
CBID:166308 http://www.chembase.cn/molecule-166308.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[3-acetyl-4-(2,3-dihydroxypropoxy)phenyl]butanamide
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IUPAC Traditional name
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N-[3-acetyl-4-(2,3-dihydroxypropoxy)phenyl]butanamide
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Synonyms
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N-[3-Acetyl-4-[(2RS)-2,3-dihydroxypropoxy]phenyl]butanamide
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(+/-)-N-[3-Acetyl-4-(2,3-dihydroxypropoxy)phenyl]butanamide
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rac Des(isopropylamino) Acebutolol Diol
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CAS 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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.555481
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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0.43559998
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LogD (pH = 7.4)
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0.43559968
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Log P
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0.43559998
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Molar Refractivity
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79.2697 cm3
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Polarizability
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30.115202 Å3
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Polar Surface Area
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95.86 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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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent