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(8S)-2-(3-methoxyphenyl)-6-methyl-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:
200020
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Molecular Formular:
C22H21N3O3
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Molecular Mass:
375.42044
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Monoisotopic Mass:
375.15829155
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SMILES and InChIs
SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)C)c1c([nH]3)cccc1)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C
InChI:
InChI=1S/C22H21N3O3/c1-24-12-19(26)25-18(22(24)27)11-16-15-8-3-4-9-17(15)23-20(16)21(25)13-6-5-7-14(10-13)28-2/h3-10,18,21,23H,11-12H2,1-2H3/t18-,21?/m0/s1
InChIKey:
WYWKIYRMFFRQSA-YMXDCFFPSA-N
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Cite this record
CBID:200020 http://www.chembase.cn/molecule-200020.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-2-(3-methoxyphenyl)-6-methyl-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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(8S)-2-(3-methoxyphenyl)-6-methyl-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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15.169921
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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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1.8584356
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LogD (pH = 7.4)
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1.8584356
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Log P
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1.8584356
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Molar Refractivity
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104.7779 cm3
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Polarizability
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41.481247 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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2
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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