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2-(4-chlorophenyl)-6-(2-methoxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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ChemBase ID:
200557
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Molecular Formular:
C23H22ClN3O3
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Molecular Mass:
423.89208
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Monoisotopic Mass:
423.13496926
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SMILES and InChIs
SMILES:
N12C(C(=O)N(CC2=O)CCOC)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
Canonical SMILES:
COCCN1CC(=O)N2C(C1=O)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
InChI:
InChI=1S/C23H22ClN3O3/c1-30-11-10-26-13-20(28)27-19(23(26)29)12-17-16-4-2-3-5-18(16)25-21(17)22(27)14-6-8-15(24)9-7-14/h2-9,19,22,25H,10-13H2,1H3
InChIKey:
SQJIYSHGLGXDMO-UHFFFAOYSA-N
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Cite this record
CBID:200557 http://www.chembase.cn/molecule-200557.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(4-chlorophenyl)-6-(2-methoxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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IUPAC Traditional name
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2-(4-chlorophenyl)-6-(2-methoxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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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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15.169939
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.5731761
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LogD (pH = 7.4)
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2.5731761
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Log P
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2.5731761
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Molar Refractivity
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114.163 cm3
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Polarizability
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45.201035 Å3
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Polar Surface Area
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65.64 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent