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2-{[(4-amino-5-chloro-2-ethoxyphenyl)formamido]methyl}-4-[(4-fluorophenyl)methyl]morpholin-4-ium-4-olate
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ChemBase ID:
174773
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Molecular Formular:
C21H25ClFN3O4
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Molecular Mass:
437.8923032
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Monoisotopic Mass:
437.1517622
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SMILES and InChIs
SMILES:
c1c(ccc(c1)C[N+]1(CC(OCC1)CNC(=O)c1cc(c(cc1OCC)N)Cl)[O-])F
Canonical SMILES:
CCOc1cc(N)c(cc1C(=O)NCC1OCC[N+](C1)([O-])Cc1ccc(cc1)F)Cl
InChI:
InChI=1S/C21H25ClFN3O4/c1-2-29-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(28,7-8-30-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)
InChIKey:
IMJYXYWPAQJNFA-UHFFFAOYSA-N
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Cite this record
CBID:174773 http://www.chembase.cn/molecule-174773.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[(4-amino-5-chloro-2-ethoxyphenyl)formamido]methyl}-4-[(4-fluorophenyl)methyl]morpholin-4-ium-4-olate
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IUPAC Traditional name
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2-{[(4-amino-5-chloro-2-ethoxyphenyl)formamido]methyl}-4-[(4-fluorophenyl)methyl]morpholin-4-ium-4-olate
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Synonyms
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4-Amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-4-oxido-2-morpholinyl]methyl]benzamide
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Mosapride N-Oxide
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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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14.463725
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.6244771
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LogD (pH = 7.4)
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1.6245279
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Log P
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1.6245286
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Molar Refractivity
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114.3878 cm3
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Polarizability
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42.569683 Å3
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Polar Surface Area
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100.46 Å2
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Rotatable Bonds
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7
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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
- • Chen, H., et al.: J. Pharm. Biomed. Anal., 40, 142 (2006)
- • Pedraglio, S., et al.: J. Pharm. Biomed. Anal., 44, 665 (2006)
- • Christopher, L., et al.: Drug Metab. Dispos., 36, 1341 (2006)
- • Curran, M., et al.: Drugs, 68, 981 (2006)
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PATENTS
PATENTS
PubChem Patent
Google Patent