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(2Z)-but-2-enedioic acid 3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate
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ChemBase ID:
130775
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Molecular Formular:
C25H31NO6
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Molecular Mass:
441.51674
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Monoisotopic Mass:
441.21513772
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SMILES and InChIs
SMILES:
CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CNC.C(=C\C(=O)O)\C(=O)O
Canonical SMILES:
OC(=O)/C=C\C(=O)O.CNCC(C(c1ccccc1)(Cc1ccccc1)OC(=O)CC)C
InChI:
InChI=1S/C21H27NO2.C4H4O4/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18;5-3(6)1-2-4(7)8/h5-14,17,22H,4,15-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey:
HCQPFYNZJNOOKN-BTJKTKAUSA-N
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Cite this record
CBID:130775 http://www.chembase.cn/molecule-130775.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2Z)-but-2-enedioic acid 3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate
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IUPAC Traditional name
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maleic acid; norpropoxyphene
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Synonyms
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α-[1-Methyl-2-(methylamino)ethyl]-α-phenylbenzeneethanol Propanoate Ester (2Z)-2-Butenedioate Salt
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Nor Propoxyphene Maleate Salt
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D-Norpropoxyphene maleate salt
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1,2-二苯基-3-甲基-4-(甲胺基)-2-丁基丙酸酯
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D-去甲丙氧芬 马来酸盐
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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
H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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1.2929844
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LogD (pH = 7.4)
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1.8744295
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Log P
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4.5191073
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Molar Refractivity
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97.5859 cm3
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Polarizability
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38.82002 Å3
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Polar Surface Area
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38.33 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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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Wu, C., et al.: Exp. Physiol., 82, 261 (1997)
- • Taylor, R., et al.: Clin. Chem., 48, 1511 (1997)
- • Tagliacozzi, D., et al.: Clin. Chem. Lab. Med., 41, 1633 (1997)
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PATENTS
PATENTS
PubChem Patent
Google Patent