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ethyl 4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
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ChemBase ID:
168079
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Molecular Formular:
C20H27NO3
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Molecular Mass:
329.43328
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Monoisotopic Mass:
329.19909373
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SMILES and InChIs
SMILES:
c1(cc2c(cc1)CC1C3C2(CCCC3)CCN1C(=O)OCC)OC
Canonical SMILES:
CCOC(=O)N1CCC23C(C1Cc1c3cc(cc1)OC)CCCC2
InChI:
InChI=1S/C20H27NO3/c1-3-24-19(22)21-11-10-20-9-5-4-6-16(20)18(21)12-14-7-8-15(23-2)13-17(14)20/h7-8,13,16,18H,3-6,9-12H2,1-2H3
InChIKey:
PQYFVPFRIKQRBG-UHFFFAOYSA-N
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Cite this record
CBID:168079 http://www.chembase.cn/molecule-168079.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
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IUPAC Traditional name
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ethyl 4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
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Synonyms
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3-Methoxy-(9α,13α,14α)-morphinan-17-carboxylic Acid Ethyl Ester
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N-Desmethyl N-Ethoxycarbonyl Dextromethorphan
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17-Ethoxycarbonyl-3-methoxymorphinan
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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
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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3.6967678
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LogD (pH = 7.4)
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3.6967678
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Log P
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3.6967678
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Molar Refractivity
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93.2066 cm3
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Polarizability
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36.494488 Å3
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Polar Surface Area
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38.77 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent